Gaussian 16 GINC-CIBELES25 ALCAMI Optimization Fenthion CONF4 octanol EM64L-G16RevC.01 19-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 73 73 466 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(C10H15O3PS2)] C1[X(C10H15O3PS2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 263.2089609999999 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;4;5;6;3;1;2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0S0P0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.5012,.1623,-.5118;2.2083,-.9748,-1.5773;2.403,-.0495,.0902;1.1712,-.1795,1.1253;3.618,-.4678,1.0299;2.5821,1.5321,.0305;-2.0583,1.1858,.0364;-.1442,-.1174,.7066;-2.8112,.0016,-.0409;-.7246,1.1062,.4135;-.8764,-1.2843,.6228;-2.2122,-1.219,.255;-2.6705,2.516,-.2782;-5.1188,-1.5254,-.4455;3.934,-1.8406,1.2787;3.4481,2.1462,-.9306;-.1423,2.0163,.4903;-.4197,-2.2393,.8486;-2.7721,-2.1419,.199;-3.513,2.7401,.3803;-1.9423,3.3177,-.1655;-3.0466,2.5547,-1.3034;-6.171,-1.4699,-.7216;-5.0531,-1.9476,.5564;-4.616,-2.1776,-1.1582;4.005,-2.4069,.3492;3.1874,-2.3,1.9274;4.8998,-1.8546,1.7784;4.4934,1.9226,-.7145;3.2884,3.2188,-.8528;3.209,1.8206,-1.9434; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6490570/Gau-1945109.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6490570/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Fenthion CONF4 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 32 31 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 3 3 3 4 5 6 7 7 7 8 8 9 10 11 11 12 13 13 13 14 14 14 15 15 15 16 16 16 9 14 3 4 5 6 8 15 16 9 10 13 10 11 12 17 12 18 19 20 21 22 23 24 25 26 27 28 29 30 31 1.7617 1.7983 1.9169 1.6143 1.5919 1.5929 1.3818 1.4305 1.432 1.4054 1.3883 1.4978 1.3857 1.3802 1.3915 1.0831 1.3871 1.0824 1.081 1.0925 1.0889 1.0927 1.0893 1.0892 1.0891 1.0907 1.0906 1.0875 1.0906 1.0872 1.0904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 9 2 2 2 4 4 5 3 3 3 9 9 10 4 4 10 1 1 7 7 7 8 8 8 12 9 9 11 7 7 7 20 20 21 1 1 1 23 23 24 5 5 5 26 26 27 6 6 6 29 29 30 1 3 3 3 3 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 14 4 5 6 5 6 6 8 15 16 10 13 13 10 11 11 7 12 12 8 17 17 12 18 18 11 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 103.5332 116.1971 117.6581 117.2639 100.527 100.9408 101.3735 121.9021 121.5591 121.264 118.7737 121.1833 120.0429 120.17 119.0397 120.7647 116.8603 123.3526 119.7864 120.6963 119.1815 120.1167 119.1587 120.6287 120.2105 120.8161 120.9976 118.1853 111.7597 111.0249 111.668 107.5949 107.0308 107.5319 105.9362 112.1475 112.2966 108.1304 108.0948 109.9922 111.3748 110.8782 106.7643 109.4392 109.0969 109.2195 111.0228 106.6319 111.2676 109.1981 109.4496 109.2013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 14 14 9 9 9 2 5 6 2 4 6 2 4 5 3 3 3 3 3 3 3 3 10 10 13 13 9 9 13 13 9 9 9 10 10 10 4 4 11 11 4 4 10 10 1 1 7 7 8 8 18 18 1 1 1 1 1 3 3 3 3 3 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 9 9 14 14 14 4 4 4 5 5 5 6 6 6 8 8 15 15 15 16 16 16 9 9 9 9 10 10 10 10 13 13 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 7 12 23 24 25 8 8 8 15 15 15 16 16 16 10 11 26 27 28 29 30 31 1 12 1 12 8 17 8 17 20 21 22 20 21 22 7 17 7 17 12 18 12 18 11 19 11 19 9 19 9 19 -178.2954 1.4107 179.425 61.6747 -62.7875 -41.3493 -169.4916 86.6091 -45.1251 82.0558 -174.3945 -43.2862 -170.5472 86.2326 -77.9926 103.8315 50.216 -71.9105 169.2171 -68.7345 172.4186 53.4321 179.5253 -0.1918 -0.4257 179.8572 0.0991 -179.0518 -179.9494 0.8997 59.8502 179.99 -60.0122 -120.1001 0.0397 120.0375 -177.7669 1.3761 0.3771 179.5201 177.4151 -2.0686 -0.7497 179.7667 -179.8843 0.4816 -0.1864 -179.8205 0.6547 -179.7011 -179.8595 -0.2153 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 482 A 466 A 738 482 1535.5869562754 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 466 RedAO= T EigKep= 1.50D-06 NBF= 466 NBsUse= 465 1.00D-06 EigRej= 7.10D-07 NBFU= 465 Berny optimization. local minimum Step number 13 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00246 0.00316 0.00534 0.00803 0.00950 0.01374 0.01591 0.01917 0.02100 0.02141 0.02232 0.02250 0.02251 0.02256 0.02304 0.02323 0.02958 0.03319 0.07209 0.07237 0.09570 0.10200 0.10215 0.10407 0.10708 0.10722 0.12359 0.12816 0.13096 0.14687 0.15920 0.15980 0.15998 0.16000 0.16000 0.16000 0.16001 0.16001 0.16008 0.16019 0.16066 0.16135 0.16178 0.16779 0.21143 0.21297 0.22322 0.22628 0.22784 0.24234 0.24787 0.24961 0.25033 0.25266 0.25837 0.27757 0.29569 0.32027 0.33324 0.34513 0.34591 0.34742 0.34745 0.34766 0.34865 0.34902 0.34926 0.34958 0.35101 0.35126 0.35555 0.35642 0.35692 0.36694 0.40801 0.41267 0.43563 0.44254 0.45562 0.47012 0.47782 0.48209 0.48622 0.49204 0.51987 0.52870 0.60919 -3.49531675e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 3.38006 3.44362 3.67651 3.06388 3.02793 3.02504 2.65431 2.74633 2.74661 2.67375 2.63672 2.84623 2.62511 2.61468 2.64483 2.04764 2.63320 2.04663 2.04324 2.07022 2.06215 2.07013 2.06271 2.06172 2.06163 2.06266 2.06313 2.05658 2.06288 2.05667 2.06210 1.80951 2.03143 2.04755 2.04680 1.75471 1.76161 1.77226 2.14722 2.12331 2.13131 2.06860 2.12231 2.09227 2.09153 2.07192 2.11897 2.04601 2.14404 2.09313 2.10361 2.09704 2.08253 2.07374 2.09636 2.11308 2.10828 2.11161 2.06329 1.94388 1.93637 1.94324 1.88459 1.86889 1.88395 1.83609 1.94597 1.94676 1.90090 1.90069 1.93016 1.92375 1.92288 1.84303 1.92921 1.92220 1.92106 1.92591 1.84126 1.92244 1.92134 1.92914 1.92199 -3.13604 0.00421 -3.14125 1.08410 -1.08326 -0.76545 -2.99659 1.47010 -0.86678 1.35374 -3.12155 -0.80165 -3.02717 1.45360 -1.36523 1.81786 1.07599 -1.05766 -3.13152 -1.03928 -3.11403 1.09544 3.13799 -0.00230 0.00048 -3.13981 0.00614 -3.13651 -3.13945 0.00108 1.04633 -3.13695 -1.03830 -2.09113 0.00877 2.10742 -3.10237 0.04027 -0.00342 3.13922 3.09614 -0.04609 -0.00327 3.13768 3.13860 0.00277 -0.00437 -3.14020 0.00713 -3.14007 -3.13381 0.00217 -0.00003 -0.00003 0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00002 0.00000 0.00000 0.00001 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00004 -0.00001 -0.00000 0.00001 -0.00000 -0.00003 0.00002 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00025 0.00025 0.00025 -0.00025 -0.00024 -0.00023 0.00032 0.00031 0.00030 -0.00028 -0.00027 -0.00011 -0.00011 -0.00011 0.00015 0.00015 0.00015 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00004 -0.00004 -0.00004 -0.00005 -0.00005 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00011 -0.00011 0.00003 -0.00005 -0.00000 -0.00003 0.00002 0.00006 0.00004 0.00002 0.00003 -0.00001 -0.00001 0.00001 0.00003 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 -0.00002 -0.00001 0.00002 0.00003 0.00001 0.00002 -0.00005 0.00002 0.00002 0.00000 -0.00002 0.00003 -0.00000 -0.00003 0.00003 0.00002 -0.00005 0.00002 -0.00006 0.00004 0.00002 0.00002 -0.00004 0.00002 -0.00001 -0.00002 0.00003 0.00002 0.00002 -0.00002 -0.00002 -0.00004 0.00004 0.00003 0.00007 -0.00004 -0.00005 -0.00005 -0.00001 -0.00002 -0.00000 0.00002 0.00001 -0.00001 -0.00002 -0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00028 0.00028 -0.00016 -0.00015 -0.00016 -0.00013 -0.00010 -0.00013 -0.00016 -0.00018 -0.00014 0.00014 0.00014 0.00011 0.00020 0.00018 0.00006 0.00005 0.00006 -0.00008 -0.00006 -0.00007 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00004 0.00003 0.00005 0.00011 0.00012 0.00010 0.00009 0.00011 0.00009 -0.00004 -0.00005 -0.00002 -0.00004 0.00003 0.00002 0.00001 -0.00000 -0.00000 0.00002 0.00000 0.00003 -0.00000 -0.00003 0.00001 -0.00001 -0.00011 -0.00011 0.00004 -0.00007 -0.00001 -0.00005 0.00002 0.00008 0.00006 0.00002 0.00003 -0.00002 -0.00001 0.00000 0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00001 -0.00003 -0.00002 0.00002 0.00004 0.00001 0.00000 -0.00009 0.00002 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00003 0.00002 0.00002 -0.00004 0.00002 -0.00006 0.00004 0.00002 0.00003 -0.00004 0.00002 -0.00000 -0.00002 0.00004 0.00002 0.00002 -0.00002 -0.00002 -0.00004 0.00004 0.00002 0.00006 -0.00004 -0.00005 -0.00004 -0.00001 -0.00003 0.00000 0.00003 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00030 0.00031 -0.00014 -0.00013 -0.00014 0.00012 0.00015 0.00012 -0.00041 -0.00042 -0.00037 0.00046 0.00045 0.00041 -0.00008 -0.00009 -0.00005 -0.00006 -0.00005 0.00007 0.00009 0.00008 -0.00001 -0.00001 -0.00003 -0.00003 0.00001 0.00004 0.00003 0.00006 0.00007 0.00008 0.00006 0.00005 0.00006 0.00004 -0.00002 -0.00005 -0.00001 -0.00004 0.00002 0.00001 0.00001 -0.00000 0.00000 0.00003 0.00001 0.00003 -0.00001 -0.00003 0.00000 -0.00002 3.37995 3.44351 3.67656 3.06381 3.02792 3.02500 2.65433 2.74640 2.74666 2.67377 2.63675 2.84622 2.62510 2.61468 2.64485 2.04764 2.63320 2.04663 2.04324 2.07023 2.06215 2.07014 2.06271 2.06173 2.06163 2.06265 2.06313 2.05658 2.06288 2.05667 2.06209 1.80953 2.03143 2.04752 2.04678 1.75473 1.76165 1.77228 2.14723 2.12321 2.13133 2.06861 2.12232 2.09225 2.09154 2.07194 2.11895 2.04603 2.14406 2.09309 2.10363 2.09698 2.08257 2.07376 2.09639 2.11304 2.10830 2.11160 2.06327 1.94391 1.93640 1.94326 1.88457 1.86886 1.88391 1.83614 1.94599 1.94683 1.90086 1.90064 1.93012 1.92374 1.92286 1.84303 1.92924 1.92221 1.92106 1.92590 1.84125 1.92243 1.92133 1.92916 1.92200 -3.13573 0.00452 -3.14140 1.08397 -1.08341 -0.76532 -2.99644 1.47022 -0.86719 1.35332 -3.12192 -0.80119 -3.02672 1.45401 -1.36531 1.81777 1.07594 -1.05772 -3.13157 -1.03920 -3.11394 1.09552 3.13799 -0.00231 0.00045 -3.13984 0.00616 -3.13647 -3.13942 0.00114 1.04641 -3.13687 -1.03824 -2.09107 0.00883 2.10747 -3.10239 0.04022 -0.00344 3.13918 3.09616 -0.04608 -0.00326 3.13768 3.13860 0.00280 -0.00436 -3.14017 0.00713 -3.14010 -3.13381 0.00215 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000007 0.001421 0.000321 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.744631e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 3 3 3 4 5 6 7 7 7 8 8 9 10 11 11 12 13 13 13 14 14 14 15 15 15 16 16 16 9 14 3 4 5 6 8 15 16 9 10 13 10 11 12 17 12 18 19 20 21 22 23 24 25 26 27 28 29 30 31 1.7887 1.8223 1.9455 1.6213 1.6023 1.6008 1.4046 1.4533 1.4534 1.4149 1.3953 1.5062 1.3891 1.3836 1.3996 1.0836 1.3934 1.083 1.0812 1.0955 1.0912 1.0955 1.0915 1.091 1.091 1.0915 1.0918 1.0883 1.0916 1.0883 1.0912 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 9 2 2 2 4 4 5 3 3 3 9 9 10 4 4 10 1 1 7 7 7 8 8 8 12 9 9 11 7 7 7 20 20 21 1 1 1 23 23 24 5 5 5 26 26 27 6 6 6 29 29 30 1 3 3 3 3 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 14 4 5 6 5 6 6 8 15 16 10 13 13 10 11 11 7 12 12 8 17 17 12 18 18 11 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 103.6773 116.3925 117.3162 117.2731 100.5374 100.9326 101.5433 123.0268 121.6566 122.1151 118.5221 121.5993 119.8783 119.8358 118.7121 121.4082 117.2277 122.8445 119.9278 120.5282 120.1517 119.32 118.8167 120.1126 121.0706 120.7954 120.9862 118.2177 111.376 110.9459 111.3397 107.9793 107.0792 107.9424 105.2004 111.4957 111.5414 108.9135 108.9016 110.5899 110.2228 110.1732 105.5978 110.5354 110.1342 110.0687 110.3464 105.4964 110.1478 110.0847 110.5317 110.1217 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 14 14 9 9 9 2 5 6 2 4 6 2 4 5 3 3 3 3 3 3 3 3 10 10 13 13 9 9 13 13 9 9 9 10 10 10 4 4 11 11 4 4 10 10 1 1 7 7 8 8 18 1 1 1 1 1 3 3 3 3 3 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 9 9 14 14 14 4 4 4 5 5 5 6 6 6 8 8 15 15 15 16 16 16 9 9 9 9 10 10 10 10 13 13 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 7 12 23 24 25 8 8 8 15 15 15 16 16 16 10 11 26 27 28 29 30 31 1 12 1 12 8 17 8 17 20 21 22 20 21 22 7 17 7 17 12 18 12 18 11 19 11 19 9 19 9 -179.6817 0.2414 -179.9806 62.1146 -62.0664 -43.8568 -171.6921 84.2305 -49.6627 77.5638 -178.8516 -45.9311 -173.4442 83.285 -78.222 104.1558 61.6498 -60.5995 -179.423 -59.5461 -178.4207 62.7641 179.7938 -0.1316 0.0274 -179.898 0.3521 -179.7087 -179.8774 0.0618 59.9506 -179.7343 -59.4902 -119.8128 0.5024 120.7465 -177.7527 2.3076 -0.1962 179.864 177.3958 -2.641 -0.1875 179.7758 179.8285 0.159 -0.2504 -179.9199 0.4088 -179.9127 -179.5541 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0309031159 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 263.2089609999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;4;5;6;3;1;2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0S0P0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.5012,.1623,-.5117;2.2083,-.9748,-1.5773;2.403,-.0495,.0902;1.1712,-.1795,1.1253;3.618,-.4678,1.0299;2.5821,1.5321,.0304;-2.0583,1.1858,.0364;-.1442,-.1174,.7066;-2.8113,.0016,-.0409;-.7246,1.1062,.4135;-.8764,-1.2843,.6228;-2.2122,-1.219,.255;-2.6705,2.516,-.2782;-5.1188,-1.5254,-.4455;3.934,-1.8406,1.2786;3.4481,2.1462,-.9306;-.1423,2.0163,.4903;-.4197,-2.2393,.8486;-2.7721,-2.1419,.199;-3.513,2.7401,.3803;-1.9423,3.3177,-.1655;-3.0466,2.5547,-1.3034;-6.171,-1.4699,-.7216;-5.0531,-1.9476,.5564;-4.616,-2.1777,-1.1582;4.005,-2.4069,.3492;3.1874,-2.3,1.9274;4.8998,-1.8546,1.7784;4.4934,1.9227,-.7145;3.2884,3.2188,-.8528;3.209,1.8206,-1.9434; 0.000000 6.888111 0.000000 6.933612 1.916881 0.000000 5.913767 3.002048 1.614252 0.000000 8.288236 3.006948 1.591940 2.465580 0.000000 7.234855 3.001512 1.592870 2.473677 2.464068 0.000000 2.704767 5.047431 4.629493 3.671433 5.995147 4.653298 0.000000 4.532812 3.389058 2.621569 1.381768 3.792239 3.257359 2.410688 0.000000 1.761654 5.339483 5.216136 4.153625 6.534683 5.606721 1.405388 2.772420 0.000000 4.001226 4.110508 3.349969 2.398723 4.660009 3.355932 1.388273 1.385670 2.404311 0.000000 4.064335 3.801535 3.544391 2.380260 4.586064 4.499334 2.800368 1.380179 2.416136 2.404472 0.000000 2.781215 4.791424 4.763895 3.644894 5.929245 5.532077 2.419576 2.386276 1.391502 2.764906 1.387056 0.000000 2.990982 6.138154 5.697247 4.898445 7.082374 5.352887 1.497777 3.779862 2.529477 2.500532 4.298041 3.800600 0.000000 1.798314 7.434394 7.683854 6.621324 8.923334 8.299241 4.116913 5.296825 2.796434 5.193438 4.381417 3.005414 4.728070 0.000000 8.852701 3.447310 2.639044 3.227418 1.430544 3.842022 6.827204 4.464142 7.115762 5.579924 4.886721 6.261843 8.063799 9.220899 0.000000 8.203796 3.419939 2.637325 3.849686 3.271921 1.432009 5.672546 4.550655 6.676059 4.505489 5.734316 6.690934 6.164395 9.333077 4.583858 0.000000 4.841586 4.329785 3.302478 2.636302 4.538920 2.805053 2.136964 2.144580 3.385841 1.083079 3.383792 3.847914 2.689271 6.179281 5.666927 3.863524 0.000000 4.927147 3.793519 3.652156 2.617330 4.412986 4.889180 3.882817 2.144497 3.395976 3.387516 1.082449 2.146295 5.380479 4.925979 4.393084 6.112169 4.279671 0.000000 2.967220 5.414969 5.583128 4.500932 6.657789 6.495687 3.407302 3.355961 2.157316 3.845625 2.123378 1.080952 4.683447 2.510452 6.799149 7.639011 4.928588 2.442345 0.000000 2.901310 7.096936 6.547154 5.569622 7.846237 6.223471 2.156444 4.429525 2.858164 3.231979 4.817277 4.169186 1.092541 4.631934 8.789111 7.108280 3.449251 5.880694 4.941274 0.000000 4.077314 6.135703 5.503238 4.857047 6.832003 4.867964 2.144601 3.974157 3.430293 2.590124 4.789163 4.564117 1.088901 5.798586 7.951473 5.569034 2.315993 5.850452 5.534364 1.760281 0.000000 2.909664 6.336177 6.198593 5.582528 7.680952 5.874286 2.155409 4.427703 2.857865 3.230734 4.812267 4.167168 1.092665 4.655824 8.643823 6.518210 3.455740 5.874924 4.938722 1.756942 1.759672 0.000000 2.344407 8.437463 8.728688 7.680105 9.994833 9.284077 4.953941 6.339726 3.730520 6.130928 5.465784 4.085201 5.323278 1.089312 10.307797 10.278454 7.068718 6.011247 3.584970 5.099344 6.411867 5.128097 0.000000 2.428372 7.630637 7.707966 6.495460 8.809158 8.407158 4.365440 5.241148 3.030186 5.299238 4.229527 2.948266 5.128054 1.089158 9.016718 9.551944 6.311245 4.651703 2.316970 4.937352 6.158035 5.268317 1.763875 0.000000 2.430291 6.942149 7.439953 6.534358 8.689607 8.184547 4.391064 5.264905 3.042140 5.328870 4.237238 2.948563 5.156513 1.089126 8.896857 9.152936 6.349775 4.651815 2.289782 5.269534 6.191348 4.987892 1.763453 1.784262 0.000000 8.927332 2.998356 2.861929 3.687028 2.091251 4.200238 7.054721 4.752396 7.239785 5.891990 5.016299 6.330376 8.318157 9.200622 1.090668 4.762222 6.065040 4.455983 6.783925 9.111142 8.270844 8.779182 10.275022 9.072072 8.754750 0.000000 8.433662 3.872662 3.009197 3.033957 2.085160 4.318553 6.576022 4.165742 6.719783 5.403529 4.387271 5.755115 7.897745 8.673098 1.090602 5.291965 5.637606 3.765470 6.207064 8.525920 7.890069 8.536353 9.761470 8.361166 8.392141 1.780648 0.000000 9.883864 4.390714 3.513155 4.139429 2.031370 4.460592 7.790607 5.441320 8.137281 6.501020 5.918185 7.301033 8.980083 10.267657 1.087467 5.045055 6.485820 5.413831 7.838004 9.687141 8.794670 9.596086 11.356076 10.028011 9.963776 1.774323 1.775620 0.000000 9.167464 3.789628 2.984419 4.340628 3.086011 2.088179 6.635621 5.261945 7.582977 5.400582 6.395884 7.468225 7.201676 10.215397 4.295079 1.090572 4.790622 6.626026 8.375099 8.122116 6.608011 7.589342 11.191010 10.379235 9.999477 4.484967 5.149367 4.543929 0.000000 8.374734 4.390682 3.515014 4.465894 4.152634 2.030758 5.788861 5.034313 6.943684 4.708559 6.308780 7.153837 6.027658 9.661940 5.527928 1.087233 3.875531 6.814432 8.159236 6.928799 5.276577 6.385642 10.558464 9.912478 9.575688 5.797160 6.180382 5.937971 1.775170 0.000000 8.015445 2.991616 2.877950 4.191721 3.774211 2.091029 5.662835 4.692806 6.570535 4.641015 5.737290 6.592535 6.150279 9.098976 4.930698 1.090407 4.146433 6.119359 7.487682 7.171542 5.651444 6.331032 10.015258 9.418624 8.822312 4.874546 5.653584 5.497045 1.780525 1.775070 0.000000 C10H15O3PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 263.2089609999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;4;5;6;3;1;2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0S0P0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.5087,.1616,.2373;-2.1542,-.6332,1.7932;-2.4181,-.0279,-.0064;-1.238,-.3697,-1.0535;-3.6804,-.5894,-.7973;-2.578,1.5407,-.2326;2.0532,1.1121,-.3814;.0962,-.2561,-.7127;2.7968,-.0514,-.1198;.7024,.9894,-.6774;.8197,-1.4011,-.447;2.172,-1.2941,-.1575;2.6931,2.4658,-.3461;5.1051,-1.5206,.4571;-4.0218,-1.9784,-.7732;-3.3912,2.3377,.6358;.1264,1.8804,-.8952;.3431,-2.3727,-.4715;2.7244,-2.2013,.0433;3.5057,2.5487,-1.0717;1.9686,3.2465,-.5727;3.1177,2.6859,.6364;6.1698,-1.4349,.671;4.9878,-2.1191,-.4453;4.63,-2.0207,1.3;-4.0545,-2.3621,.2472;-3.3115,-2.5635,-1.3584;-5.0102,-2.0662,-1.2181;-4.4478,2.0978,.5116;-3.2244,3.3744,.3537;-3.1079,2.2001,1.6797; 0.8315361 0.1897765 0.1733121 -88.85258 -88.81422 -77.20892 -19.17488 -19.16815 -19.16801 -10.23890 -10.22444 -10.22424 -10.20689 -10.19039 -10.18989 -10.17916 -10.17688 -10.17611 -10.16204 -7.93936 -7.90310 -6.69034 -5.90327 -5.89906 -5.89350 -5.86730 -5.85970 -5.85969 -4.85256 -4.85219 -4.85064 -1.12011 -1.06853 -1.05722 -0.87963 -0.81112 -0.78443 -0.77175 -0.73844 -0.71917 -0.70584 -0.69511 -0.66543 -0.61476 -0.60847 -0.56824 -0.54447 -0.53537 -0.49979 -0.49549 -0.48389 -0.47127 -0.46761 -0.45789 -0.45516 -0.44745 -0.43391 -0.42145 -0.41890 -0.40959 -0.40858 -0.39310 -0.38408 -0.36757 -0.36242 -0.35912 -0.34770 -0.34137 -0.33401 -0.32618 -0.31975 -0.28940 -0.26300 -0.25939 -0.25559 -0.21326 -0.01931 -0.01558 -0.00084 0.00590 0.01351 0.02047 0.02330 0.02612 0.02708 0.03481 0.03792 0.04502 0.04567 0.04980 0.05371 0.05832 0.05893 0.06432 0.06847 0.07279 0.07465 0.08088 0.08337 0.08564 0.08938 0.09058 0.09569 0.09939 0.10203 0.10407 0.11037 0.11146 0.11589 0.11848 0.12785 0.13064 0.13537 0.13574 0.14118 0.14417 0.14601 0.15044 0.15454 0.16015 0.16467 0.17201 0.17679 0.18085 0.18202 0.18441 0.18914 0.19138 0.19359 0.19888 0.20222 0.20406 0.20905 0.21550 0.21653 0.22086 0.22448 0.22999 0.23089 0.23581 0.23714 0.24177 0.24622 0.25118 0.25459 0.26121 0.26289 0.26738 0.27702 0.28083 0.28360 0.28755 0.29158 0.29725 0.30295 0.30506 0.30556 0.31586 0.32186 0.32447 0.32720 0.33132 0.33612 0.34645 0.34921 0.36087 0.36274 0.36827 0.37312 0.37699 0.38165 0.38620 0.39329 0.39745 0.40385 0.40553 0.41725 0.42519 0.44004 0.44558 0.44895 0.46007 0.47102 0.47247 0.49019 0.50697 0.51693 0.52145 0.53391 0.54244 0.55584 0.55766 0.56222 0.56772 0.57210 0.59258 0.60020 0.60406 0.60772 0.61594 0.61761 0.62434 0.62958 0.64455 0.65033 0.65689 0.66406 0.67046 0.67227 0.67942 0.68797 0.69177 0.69908 0.70268 0.71301 0.72082 0.72792 0.73342 0.73923 0.74621 0.74992 0.76801 0.77233 0.79077 0.79845 0.81031 0.83050 0.83577 0.84440 0.84485 0.85231 0.86734 0.87177 0.87826 0.89531 0.91139 0.92007 0.92299 0.92618 0.93939 0.94950 0.95540 0.96468 0.97741 0.99142 1.00097 1.01274 1.02184 1.02635 1.03013 1.05033 1.05301 1.06171 1.07443 1.08051 1.08671 1.09679 1.11377 1.11499 1.12925 1.13687 1.16554 1.17718 1.18302 1.19581 1.19712 1.23536 1.26632 1.27622 1.28859 1.30497 1.33686 1.33942 1.35699 1.37693 1.40835 1.43068 1.44991 1.45225 1.45560 1.46419 1.47342 1.48441 1.49259 1.52539 1.53635 1.54831 1.55019 1.55463 1.56063 1.57256 1.58063 1.58388 1.58634 1.59613 1.59796 1.62034 1.63670 1.64996 1.65103 1.66320 1.67114 1.67539 1.67980 1.68925 1.69808 1.70155 1.70867 1.71394 1.74236 1.75269 1.76683 1.77899 1.78955 1.79689 1.80295 1.81550 1.82326 1.83295 1.87844 1.88503 1.89715 1.90201 1.91405 1.93844 1.96230 1.96833 1.97220 1.98871 2.00046 2.02151 2.03289 2.03673 2.04453 2.05134 2.07385 2.09775 2.12031 2.13165 2.13282 2.14137 2.17256 2.18647 2.19146 2.20187 2.20546 2.24453 2.25832 2.30240 2.31714 2.37497 2.40484 2.42248 2.43560 2.44229 2.46285 2.47238 2.47958 2.49214 2.50061 2.50292 2.50980 2.53343 2.53380 2.53704 2.55080 2.57546 2.58698 2.59893 2.60786 2.62345 2.63604 2.65790 2.69493 2.69756 2.71433 2.73229 2.75483 2.77232 2.78858 2.79319 2.80975 2.81735 2.82383 2.83482 2.87634 2.88544 2.90538 2.91127 2.93483 2.95088 2.96048 2.97524 3.00203 3.01024 3.03774 3.05179 3.05749 3.09261 3.11378 3.12263 3.13549 3.19331 3.19706 3.25621 3.27081 3.29650 3.33475 3.38851 3.42143 3.43645 3.47072 3.57973 3.64447 3.69281 3.75295 3.75344 3.78554 3.78925 3.80348 3.80987 3.81596 3.82849 3.90002 4.01324 4.02861 4.08732 4.15831 4.18622 4.34947 4.85792 5.00760 5.03013 5.05291 5.09529 5.10807 5.17186 5.46479 5.52253 5.67025 7.25238 7.98102 8.01063 13.96672 13.99278 14.01320 17.32570 17.37703 17.39245 17.49112 17.53827 17.55429 23.55743 23.91620 23.91802 23.92335 23.92978 23.94609 23.99939 24.06854 24.11850 24.20509 49.88030 49.88398 49.92916 163.36832 189.18040 189.18983 1-A. -0.2281 -0.9052 -0.8126 1.2376 -97.8403 -98.6725 -127.7222 -8.6155 3.5465 4.1257 10.2380 9.4059 -19.6439 -8.6155 3.5465 4.1257 -47.6925 6.9947 -9.8310 -28.3023 -53.2042 3.8175 -4.2679 2.4705 -5.5924 -26.3794 -5912.2392 -1227.4737 -622.5971 -223.5004 126.8896 -44.2219 26.2094 42.1974 6.9802 -1079.3700 -1247.0632 -321.1977 47.5427 15.4705 -9.7838 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 263.2089609999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;4;5;6;3;1;2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0S0P0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.5584,.1643,-.4737;2.273,-1.0448,-1.6406;2.4345,-.0692,.0349;1.1949,-.2061,1.071;3.6607,-.4513,.9929;2.5814,1.5223,-.0542;-2.0736,1.195,.0555;-.1494,-.1336,.6702;-2.8348,.005,-.0229;-.727,1.1025,.4092;-.884,-1.3036,.593;-2.2322,-1.2286,.249;-2.6842,2.5426,-.227;-5.1695,-1.5524,-.4536;3.9499,-1.8304,1.3484;3.4926,2.1631,-.9877;-.1206,1.9975,.4818;-.4114,-2.2564,.7973;-2.7974,-2.1486,.1929;-3.5112,2.7579,.4584;-1.9433,3.3366,-.1208;-3.0882,2.5918,-1.2441;-6.2241,-1.484,-.7268;-5.0897,-1.9935,.541;-4.653,-2.17,-1.1898;4.1866,-2.409,.4536;3.1003,-2.2697,1.8749;4.8156,-1.7876,2.0066;4.5182,1.84,-.7993;3.3969,3.231,-.8008;3.2016,1.9341,-2.0141; 0.000000 7.035015 0.000000 7.015251 1.945526 0.000000 5.968554 3.036137 1.621333 0.000000 8.371589 3.035386 1.602311 2.479176 0.000000 7.279878 3.033446 1.600785 2.485094 2.481219 0.000000 2.741705 5.175528 4.682023 3.698276 6.039110 4.667714 0.000000 4.564741 3.469560 2.661590 1.404602 3.836876 3.274710 2.417790 0.000000 1.788650 5.459713 5.270150 4.180894 6.590292 5.624802 1.414888 2.776934 0.000000 4.042179 4.220450 3.392350 2.417466 4.691150 3.366946 1.395293 1.389148 2.415386 0.000000 4.098005 3.875886 3.584328 2.398883 4.641183 4.518095 2.819038 1.383630 2.428457 2.418152 0.000000 2.805985 4.888871 4.813321 3.669636 5.990331 5.552478 2.436528 2.390545 1.399582 2.779432 1.393431 0.000000 3.038049 6.280177 5.752468 4.928228 7.121023 5.366271 1.506161 3.793720 2.550228 2.511805 4.325026 3.827874 0.000000 1.822286 7.553583 7.762632 6.681457 9.015357 8.347976 4.170388 5.336410 2.839261 5.246717 4.418431 3.037419 4.795467 0.000000 8.926983 3.516187 2.669030 3.210240 1.453294 3.883433 6.863510 4.488155 7.161182 5.599827 4.920906 6.307939 8.100425 9.299912 0.000000 8.311373 3.493505 2.673725 3.889852 3.284247 1.453443 5.745265 4.613873 6.754633 4.569638 5.802714 6.768096 6.235031 9.440459 4.649183 0.000000 4.895699 4.414668 3.316561 2.633184 4.533869 2.795294 2.154015 2.139634 3.404703 1.083566 3.390026 3.862773 2.715061 6.242425 5.654509 3.904124 0.000000 4.967151 3.823293 3.669353 2.618912 4.458564 4.894936 3.901968 2.142660 3.414606 3.395911 1.083029 2.161551 5.407840 4.969857 4.416640 6.161178 4.275489 0.000000 2.982440 5.503565 5.632212 4.525821 6.725210 6.516774 3.423890 3.361606 2.164731 3.860458 2.129660 1.081234 4.711319 2.529830 6.853002 7.716865 4.943632 2.463737 0.000000 2.948211 7.233438 6.597200 5.595345 7.875307 6.237692 2.161365 4.439305 2.875320 3.239516 4.838951 4.191843 1.095515 4.707403 8.804169 7.176256 3.474904 5.904755 4.965239 0.000000 4.126416 6.267610 5.548748 4.880507 6.855127 4.875273 2.152777 3.985757 3.450262 2.598369 4.812781 4.589289 1.091241 5.866991 7.974131 5.628258 2.340602 5.871219 5.560225 1.768892 0.000000 2.940765 6.490265 6.262303 5.615378 7.733798 5.890942 2.160878 4.441732 2.871769 3.244446 4.838093 4.190164 1.095468 4.704360 8.707013 6.599711 3.484016 5.902313 4.961979 1.762138 1.768441 0.000000 2.356957 8.557302 8.806358 7.739877 10.086235 9.328753 5.001575 6.377847 3.768196 6.180426 5.503686 4.117295 5.384564 1.091538 10.389263 10.381884 7.129781 6.058566 3.609612 5.172757 6.475400 5.168516 0.000000 2.442964 7.737499 7.782840 6.555299 8.896757 8.459363 4.415861 5.280431 3.065394 5.351239 4.262245 2.972489 5.191594 1.091014 9.077110 9.657715 6.373701 4.692669 2.323751 5.007405 6.224854 5.312090 1.775892 0.000000 2.443532 7.031270 7.493054 6.570086 8.765624 8.201177 4.419062 5.281049 3.065626 5.355324 4.258475 2.969281 5.197283 1.090965 8.976010 9.228692 6.380089 4.684790 2.314188 5.320181 6.229673 5.012664 1.775720 1.793791 0.000000 9.162776 3.147798 2.952906 3.766156 2.097648 4.276648 7.234432 4.901505 7.440063 6.039521 5.191553 6.529634 8.496392 9.438880 1.091511 4.843887 6.161971 4.613361 6.993723 9.271050 8.421215 8.989543 10.518089 9.286002 8.994234 0.000000 8.372379 3.813619 2.944645 2.921530 2.097225 4.285999 6.487212 4.071212 6.633427 5.307404 4.295555 5.671317 7.812607 8.621287 1.091764 5.291313 5.524868 3.673414 6.134151 8.425877 7.800731 8.465216 9.712407 8.302575 8.337696 1.794266 0.000000 9.891081 4.507620 3.536948 4.060282 2.036417 4.493766 7.756502 5.401150 8.115497 6.451724 5.892192 7.285143 8.943497 10.286371 1.088298 5.130698 6.404528 5.385518 7.834415 9.612165 8.744448 9.602882 11.377056 10.015256 10.000885 1.787058 1.786552 0.000000 9.235745 3.751132 2.946705 4.327695 3.032757 2.099398 6.678180 5.276451 7.618208 5.432919 6.403477 7.488895 7.259153 10.270290 4.290434 1.091629 4.815013 6.605387 8.391209 8.178969 6.667106 7.656335 11.245012 10.430947 10.017199 4.442304 5.104050 4.595773 0.000000 8.532232 4.500113 3.537842 4.490685 4.104440 2.035251 5.899541 5.104967 7.060232 4.795980 6.389940 7.257916 6.146774 9.817549 5.526584 1.088341 3.941999 6.867974 8.264258 7.037862 5.384303 6.531546 10.714461 10.055801 9.701752 5.831547 6.124123 5.922880 1.786653 0.000000 8.107036 3.142575 2.966569 4.257411 3.865671 2.096625 5.714697 4.765569 6.642707 4.690259 5.828585 6.682178 6.181187 9.201448 5.102780 1.091216 4.155850 6.206376 7.584781 7.201014 5.658775 6.370803 10.108643 9.523768 8.900529 5.091409 5.727717 5.711579 1.793872 1.786716 0.000000 C10H15O3PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 263.2089609999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;4;5;6;3;1;2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0S0P0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.5656,.1632,.2248;-2.2301,-.7005,1.8258;-2.4437,-.0311,.0116;-1.2458,-.3696,-1.0272;-3.7095,-.5533,-.8206;-2.569,1.5538,-.1755;2.0745,1.1293,-.3897;.1134,-.252,-.693;2.8245,-.0419,-.13;.7145,1.0002,-.6739;.8371,-1.4032,-.4371;2.1981,-1.2931,-.1593;2.7106,2.4944,-.3702;5.1559,-1.541,.4855;-4.0276,-1.968,-.9175;-3.437,2.3645,.6622;.116,1.8794,-.8814;.3463,-2.3685,-.454;2.7545,-2.199,.0378;3.5136,2.5714,-1.1114;1.9753,3.2706,-.5882;3.1532,2.714,.6076;6.2208,-1.4446,.7051;5.0336,-2.1483,-.4127;4.6606,-2.0107,1.3365;-4.2369,-2.3764,.0728;-3.2036,-2.5078,-1.3881;-4.917,-2.0258,-1.5421;-4.4725,2.0317,.5698;-3.3362,3.3812,.2872;-3.1101,2.3138,1.7021; 0.8114205 0.1855318 0.1697687 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 477 477 477 477 477 MxSgAt= 31 MxSgA2= 31. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 466 RedAO= T EigKep= 1.59D-06 NBF= 466 NBsUse= 465 1.00D-06 EigRej= 7.51D-07 NBFU= 465 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 477 477 477 477 477 MxSgAt= 31 MxSgA2= 31. 1 -8.97553896e-02 -3.56124976e-01 -3.19715132e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 16 15 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008240634 0.006099380 -0.003149775 -0.001443350 -0.007576361 -0.013285161 -0.000579675 0.002890874 0.006038148 0.009380039 -0.001107612 0.006478053 0.004103571 0.005700007 0.001375827 -0.004507515 0.002180651 0.003893426 0.000253254 0.003029374 -0.000735452 -0.010315257 0.000709610 -0.001973870 0.001775269 -0.000276589 0.000625985 0.001855228 0.004587904 0.001273371 0.001224177 -0.004805076 0.001714226 -0.001891491 -0.005863078 -0.000005697 0.000306946 0.004473348 -0.000362400 -0.003930484 -0.007598156 -0.000102452 0.004210443 -0.011980018 0.003606797 0.007388179 0.007279291 -0.007368988 0.001901204 -0.000634156 0.000144019 0.001606989 0.000149796 0.000202460 0.000013088 -0.000277723 0.000040092 -0.001679688 0.000007025 0.001229551 0.001354447 0.001244434 0.000218409 -0.000829725 -0.000337550 -0.001808325 -0.001733439 0.000936963 -0.000581902 0.000615229 -0.000080103 0.001849984 0.001412129 -0.000475680 -0.001244300 0.000166076 0.000527130 -0.001599419 -0.002018192 0.000725809 0.000864259 0.001008670 0.001316479 0.000654023 0.001079807 -0.001305286 0.001521724 -0.001061782 0.001106077 0.001120877 -0.001423514 -0.000646765 -0.000633488 0.013285161 0.003763973 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1753.86455908401 -1753.86456113980 -0.000002055789 -1753.86456114954 -0.000000009744 -1753.86456115961 -0.000000010064 -1753.86456116027 -0.000000000658 -1753.86456116041 -0.000000000142 -1753.86456116039 0.000000000021 -1753.86456116036 0.000000000022 -1753.86456116050 -0.000000000132 -1753.86456116 9 1.749582023059e+03 -7.186068503684e+03 2.161845201114e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415103721 LenY= 1414870915 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT23022.200S 2024-09-19T10:04:50.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 S S P O O O C C C C C C C C C C H H H H H H H H H H H H H H H -0.589969 -0.239240 0.213954 -0.147932 -0.147057 -0.213035 0.313538 -0.915980 -0.012232 0.338094 0.034732 0.242470 -0.378131 -0.533278 -0.370241 -0.370893 0.162739 0.163517 0.171176 0.182981 0.160312 0.181446 0.204086 0.200447 0.201590 0.194830 0.189521 0.184838 0.193545 0.185671 0.198502 -0.00000 -88.85430 -88.81473 -77.21153 -19.17521 -19.16747 -19.16742 -10.24213 -10.22698 -10.22697 -10.21183 -10.19472 -10.19276 -10.18263 -10.18015 -10.17935 -10.16438 -7.94024 -7.90271 -6.69178 -5.90421 -5.90010 -5.89436 -5.86714 -5.85931 -5.85927 -4.85415 -4.85375 -4.85204 -1.11175 -1.05987 -1.04907 -0.87636 -0.80617 -0.78243 -0.76671 -0.73657 -0.71378 -0.70527 -0.69463 -0.66297 -0.61312 -0.60822 -0.56657 -0.54100 -0.53008 -0.49678 -0.49258 -0.48111 -0.46821 -0.46425 -0.45531 -0.45271 -0.44704 -0.43258 -0.42108 -0.41927 -0.40972 -0.40865 -0.39238 -0.38271 -0.36810 -0.36216 -0.35997 -0.34800 -0.34189 -0.33345 -0.32753 -0.31989 -0.28892 -0.26165 -0.25583 -0.25426 -0.21509 -0.02153 -0.01821 -0.00202 0.00470 0.01277 0.01843 0.02055 0.02354 0.02679 0.03385 0.03635 0.04408 0.04517 0.04887 0.05291 0.05550 0.05675 0.06227 0.06667 0.07115 0.07233 0.08055 0.08096 0.08258 0.08726 0.08840 0.09324 0.09686 0.10074 0.10308 0.10880 0.11052 0.11245 0.11588 0.12642 0.12876 0.13320 0.13418 0.14084 0.14245 0.14420 0.14833 0.15279 0.15682 0.16187 0.16823 0.17444 0.17570 0.17946 0.18334 0.18889 0.19099 0.19248 0.19701 0.20012 0.20194 0.20873 0.21276 0.21628 0.21757 0.22273 0.22744 0.23062 0.23280 0.23735 0.24057 0.24513 0.24826 0.25361 0.25822 0.26387 0.26596 0.27498 0.27941 0.28098 0.28635 0.29024 0.29436 0.29828 0.30228 0.30667 0.31315 0.31804 0.32311 0.32528 0.32976 0.33422 0.34488 0.34964 0.35910 0.36300 0.36677 0.37060 0.37531 0.37894 0.38350 0.39047 0.39465 0.40094 0.40361 0.41534 0.42139 0.43476 0.44320 0.44831 0.46095 0.46698 0.47025 0.48788 0.50314 0.51217 0.52072 0.52969 0.53692 0.55081 0.55314 0.55832 0.56333 0.56944 0.59000 0.59994 0.60225 0.60727 0.61356 0.61575 0.62082 0.62989 0.64404 0.65143 0.65960 0.66151 0.66361 0.66557 0.67317 0.68270 0.68978 0.69511 0.70057 0.71156 0.71741 0.72220 0.72870 0.73577 0.74103 0.74396 0.76510 0.77091 0.79148 0.79716 0.80799 0.82803 0.83720 0.84060 0.84593 0.85053 0.86696 0.87171 0.87536 0.89446 0.90503 0.91452 0.91942 0.92354 0.93478 0.93950 0.94866 0.96140 0.97461 0.98478 0.99396 1.00835 1.01602 1.02068 1.02424 1.04642 1.05032 1.06079 1.07009 1.07534 1.08758 1.09605 1.11057 1.11224 1.12521 1.13289 1.15975 1.17441 1.17828 1.19093 1.19546 1.23627 1.25704 1.26805 1.28120 1.29829 1.32896 1.33861 1.35650 1.37543 1.41055 1.42875 1.44346 1.44613 1.44926 1.46045 1.46867 1.47960 1.48870 1.52028 1.53092 1.54427 1.54463 1.55189 1.55346 1.56656 1.57544 1.57786 1.58509 1.59066 1.59212 1.60936 1.62803 1.64288 1.64782 1.65702 1.66438 1.67054 1.67629 1.69038 1.69520 1.69724 1.70377 1.71316 1.73897 1.75646 1.76296 1.77571 1.78246 1.78714 1.79867 1.80857 1.81628 1.83217 1.87079 1.87984 1.88948 1.89175 1.90283 1.93102 1.95240 1.96561 1.97121 1.98030 1.99167 2.00074 2.01458 2.02145 2.03540 2.03940 2.06602 2.08308 2.10974 2.12298 2.12677 2.13884 2.16731 2.17713 2.18177 2.19613 2.19958 2.23561 2.25017 2.29475 2.31051 2.36467 2.39315 2.41338 2.43377 2.44230 2.45953 2.47025 2.48113 2.49194 2.49777 2.50048 2.50980 2.53068 2.53407 2.53781 2.55022 2.56954 2.58277 2.58909 2.60088 2.62083 2.63649 2.64636 2.68587 2.69251 2.69476 2.72369 2.74709 2.76520 2.76956 2.77987 2.79940 2.81156 2.82030 2.82927 2.87150 2.87962 2.89773 2.90521 2.92300 2.94174 2.95205 2.96361 2.98799 2.99106 3.02296 3.03498 3.03960 3.07294 3.08746 3.09638 3.11675 3.17185 3.17304 3.23313 3.24388 3.27449 3.30818 3.37200 3.40873 3.42043 3.45256 3.56394 3.62931 3.67379 3.74338 3.74669 3.78112 3.78505 3.79394 3.80467 3.81131 3.81845 3.88784 3.99267 4.00773 4.08108 4.14208 4.18077 4.33799 4.84428 5.00774 5.02890 5.05022 5.09050 5.10255 5.16718 5.43322 5.48742 5.63945 7.23678 7.96861 7.99127 13.95860 13.98248 14.00537 17.32343 17.37240 17.38673 17.48990 17.53012 17.54119 23.55161 23.90134 23.90670 23.91033 23.91319 23.92543 23.98633 24.04344 24.09551 24.18073 49.87708 49.88084 49.91911 163.35065 189.16246 189.17104 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 S S P O O O C C C C C C C C C C H H H H H H H H H H H H H H H -0.604192 -0.223169 0.195793 -0.166204 -0.162461 -0.221485 0.262855 -0.782893 0.033198 0.311273 -0.035657 0.224327 -0.385676 -0.517641 -0.361717 -0.379224 0.167335 0.167282 0.173762 0.183723 0.162063 0.181850 0.204344 0.201481 0.202464 0.198602 0.193890 0.187469 0.198914 0.189079 0.200617 -0.00000 -6.33845048e-02 -3.05452874e-01 -4.60952231e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1611 -0.7764 -1.1716 1.4147 -97.6528 -98.2930 -127.8157 -9.4911 5.2022 4.8673 10.2677 9.6275 -19.8952 -9.4911 5.2022 4.8673 -47.7721 9.2756 -11.7575 -29.0502 -52.2564 -0.0543 -5.5626 2.3715 -6.9815 -29.9544 -6042.5939 -1243.2189 -646.4779 -244.6330 158.2749 -53.5885 29.0675 51.5513 10.4803 -1094.6651 -1267.6606 -325.8099 57.9290 19.6947 -8.0315 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1753.8645612 1.527E-9 1.394E-5 7.5900674,5.0524024,-12.6424698,7.8647391,3.2572655,-6.9317848 C01 [X(C10H15O3P1S2)] 0.0416665 -0.2203245 0.5094282 0.000018450 -0.000035144 0.000006420 0.000002769 -0.000006840 -0.000013054 -0.000023969 0.000024781 0.000031672 0.000024553 -0.000015153 -0.000020823 0.000006131 0.000022201 -0.000007542 0.000003998 -0.000020519 0.000014002 -0.000001130 0.000012952 -0.000001219 0.000002862 0.000013517 0.000004844 -0.000065521 0.000009186 -0.000018170 0.000014421 -0.000009969 0.000003206 -0.000003141 -0.000000875 0.000001436 0.000018667 -0.000013377 0.000004795 0.000007114 -0.000013884 0.000005224 0.000019408 0.000055596 -0.000003504 0.000000772 -0.000024459 0.000005323 0.000000053 0.000011961 -0.000017656 -0.000007376 0.000003176 0.000000837 -0.000001972 -0.000003292 -0.000000896 0.000001026 -0.000003162 -0.000002146 -0.000005173 0.000003271 0.000000696 -0.000001194 0.000004932 -0.000002244 -0.000003992 0.000003203 -0.000003396 -0.000004497 -0.000008847 -0.000002695 -0.000001104 -0.000011036 0.000002398 -0.000001722 -0.000013376 -0.000003674 0.000001492 0.000003710 0.000000183 -0.000001183 0.000003104 0.000002692 0.000001477 0.000001557 0.000002667 0.000001001 0.000001872 0.000005217 -0.000001255 0.000003504 0.000002660 -0.000000965 0.000001409 0.000002748 263.2089609999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;4;5;6;3;1;2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0S0P0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.5584,.1643,-.4737;2.273,-1.0448,-1.6406;2.4345,-.0692,.0349;1.1949,-.2061,1.071;3.6607,-.4513,.9929;2.5814,1.5223,-.0542;-2.0736,1.195,.0555;-.1494,-.1336,.6702;-2.8348,.005,-.0229;-.727,1.1025,.4092;-.884,-1.3036,.593;-2.2322,-1.2286,.249;-2.6842,2.5426,-.227;-5.1695,-1.5524,-.4536;3.9499,-1.8304,1.3484;3.4926,2.1631,-.9877;-.1206,1.9975,.4818;-.4114,-2.2564,.7973;-2.7975,-2.1486,.1929;-3.5112,2.7579,.4584;-1.9433,3.3366,-.1208;-3.0882,2.5918,-1.2441;-6.2241,-1.484,-.7268;-5.0897,-1.9935,.541;-4.653,-2.17,-1.1898;4.1866,-2.409,.4536;3.1003,-2.2697,1.8749;4.8156,-1.7876,2.0066;4.5182,1.84,-.7993;3.3969,3.231,-.8008;3.2016,1.9341,-2.0142; Gaussian 16 GINC-CIBELES25 ALCAMI Optimization Fenthion CONF4 octanol EM64L-G16RevC.01 87 C1[X(C10H15O3PS2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 263.2089609999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;4;5;6;3;1;2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0S0P0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.5584,.1643,-.4737;2.273,-1.0448,-1.6406;2.4345,-.0692,.0349;1.1949,-.2061,1.071;3.6607,-.4513,.9929;2.5814,1.5223,-.0542;-2.0736,1.195,.0555;-.1494,-.1336,.6702;-2.8348,.005,-.0229;-.727,1.1025,.4092;-.884,-1.3036,.593;-2.2322,-1.2286,.249;-2.6842,2.5426,-.227;-5.1695,-1.5524,-.4536;3.9499,-1.8304,1.3484;3.4926,2.1631,-.9877;-.1206,1.9975,.4818;-.4114,-2.2564,.7973;-2.7974,-2.1486,.1929;-3.5112,2.7579,.4584;-1.9433,3.3366,-.1208;-3.0882,2.5918,-1.2441;-6.2241,-1.484,-.7268;-5.0897,-1.9935,.541;-4.653,-2.17,-1.1898;4.1866,-2.409,.4536;3.1003,-2.2697,1.8749;4.8156,-1.7876,2.0066;4.5182,1.84,-.7993;3.3969,3.231,-.8008;3.2016,1.9341,-2.0141; Optimization Fenthion CONF4 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 32 31 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 3 3 3 4 5 6 7 7 7 8 8 9 10 11 11 12 13 13 13 14 14 14 15 15 15 16 16 16 9 14 3 4 5 6 8 15 16 9 10 13 10 11 12 17 12 18 19 20 21 22 23 24 25 26 27 28 29 30 31 1.7887 1.8223 1.9455 1.6213 1.6023 1.6008 1.4046 1.4533 1.4534 1.4149 1.3953 1.5062 1.3891 1.3836 1.3996 1.0836 1.3934 1.083 1.0812 1.0955 1.0912 1.0955 1.0915 1.091 1.091 1.0915 1.0918 1.0883 1.0916 1.0883 1.0912 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 9 2 2 2 4 4 5 3 3 3 9 9 10 4 4 10 1 1 7 7 7 8 8 8 12 9 9 11 7 7 7 20 20 21 1 1 1 23 23 24 5 5 5 26 26 27 6 6 6 29 29 30 1 3 3 3 3 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 14 4 5 6 5 6 6 8 15 16 10 13 13 10 11 11 7 12 12 8 17 17 12 18 18 11 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 103.6773 116.3925 117.3162 117.2731 100.5374 100.9326 101.5433 123.0268 121.6566 122.1151 118.5221 121.5993 119.8783 119.8358 118.7121 121.4082 117.2277 122.8445 119.9278 120.5282 120.1517 119.32 118.8167 120.1126 121.0706 120.7954 120.9862 118.2177 111.376 110.9459 111.3397 107.9793 107.0792 107.9424 105.2004 111.4957 111.5414 108.9135 108.9016 110.5899 110.2228 110.1732 105.5978 110.5354 110.1342 110.0687 110.3464 105.4964 110.1478 110.0847 110.5317 110.1217 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 14 14 9 9 9 2 5 6 2 4 6 2 4 5 3 3 3 3 3 3 3 3 10 10 13 13 9 9 13 13 9 9 9 10 10 10 4 4 11 11 4 4 10 10 1 1 7 7 8 8 18 18 1 1 1 1 1 3 3 3 3 3 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 9 9 14 14 14 4 4 4 5 5 5 6 6 6 8 8 15 15 15 16 16 16 9 9 9 9 10 10 10 10 13 13 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 7 12 23 24 25 8 8 8 15 15 15 16 16 16 10 11 26 27 28 29 30 31 1 12 1 12 8 17 8 17 20 21 22 20 21 22 7 17 7 17 12 18 12 18 11 19 11 19 9 19 9 19 -179.6817 0.2414 -179.9806 62.1146 -62.0664 -43.8568 -171.6921 84.2305 -49.6627 77.5638 -178.8516 -45.9311 -173.4442 83.285 -78.222 104.1558 61.6498 -60.5995 -179.423 -59.5461 -178.4207 62.7641 179.7938 -0.1316 0.0274 -179.898 0.3521 -179.7087 -179.8774 0.0618 59.9506 -179.7343 -59.4902 -119.8128 0.5024 120.7465 -177.7527 2.3076 -0.1962 179.864 177.3958 -2.641 -0.1875 179.7758 179.8285 0.159 -0.2504 -179.9199 0.4088 -179.9127 -179.5541 0.1244 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00164 0.00183 0.00194 0.00285 0.00353 0.00379 0.00484 0.00644 0.01121 0.01512 0.01640 0.01737 0.01933 0.02156 0.02424 0.02536 0.02710 0.02746 0.05580 0.05802 0.07826 0.07989 0.08353 0.08362 0.08384 0.08390 0.10673 0.10829 0.11069 0.11282 0.11664 0.12184 0.12198 0.12340 0.12782 0.12924 0.13452 0.13764 0.13964 0.14294 0.14532 0.15291 0.15989 0.16209 0.17677 0.17959 0.18564 0.18736 0.18790 0.18889 0.19357 0.19852 0.20346 0.21260 0.21757 0.22273 0.23780 0.27147 0.29871 0.30854 0.31014 0.32245 0.32667 0.32802 0.33627 0.33722 0.33740 0.33792 0.33956 0.34234 0.34267 0.34322 0.34585 0.35251 0.35414 0.35497 0.35979 0.36062 0.37218 0.38048 0.39739 0.40725 0.43848 0.45421 0.46288 0.48097 0.50715 Angle between quadratic step and forces= 74.34 degrees. 1 2 3 0.00142553 0.00000103 0.00000000 0.00000065 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 3.38006 3.44362 3.67651 3.06388 3.02793 3.02504 2.65431 2.74633 2.74661 2.67375 2.63672 2.84623 2.62511 2.61468 2.64483 2.04764 2.63320 2.04663 2.04324 2.07022 2.06215 2.07013 2.06271 2.06172 2.06163 2.06266 2.06313 2.05658 2.06288 2.05667 2.06210 1.80951 2.03143 2.04755 2.04680 1.75471 1.76161 1.77226 2.14722 2.12331 2.13131 2.06860 2.12231 2.09227 2.09153 2.07192 2.11897 2.04601 2.14404 2.09313 2.10361 2.09704 2.08253 2.07374 2.09636 2.11308 2.10828 2.11161 2.06329 1.94388 1.93637 1.94324 1.88459 1.86889 1.88395 1.83609 1.94597 1.94676 1.90090 1.90069 1.93016 1.92375 1.92288 1.84303 1.92921 1.92220 1.92106 1.92591 1.84126 1.92244 1.92134 1.92914 1.92199 -3.13604 0.00421 -3.14125 1.08410 -1.08326 -0.76545 -2.99659 1.47010 -0.86678 1.35374 -3.12155 -0.80165 -3.02717 1.45360 -1.36523 1.81786 1.07599 -1.05766 -3.13152 -1.03928 -3.11403 1.09544 3.13799 -0.00230 0.00048 -3.13981 0.00614 -3.13651 -3.13945 0.00108 1.04633 -3.13695 -1.03830 -2.09113 0.00877 2.10742 -3.10237 0.04027 -0.00342 3.13922 3.09614 -0.04609 -0.00327 3.13768 3.13860 0.00277 -0.00437 -3.14020 0.00713 -3.14007 -3.13381 0.00217 -0.00003 -0.00003 0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00002 0.00000 0.00000 0.00001 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00019 -0.00022 0.00008 -0.00008 0.00003 -0.00007 0.00002 0.00010 0.00006 0.00005 0.00004 -0.00001 -0.00000 0.00002 0.00007 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 0.00002 0.00003 0.00003 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00002 0.00003 -0.00004 -0.00002 -0.00001 -0.00005 0.00015 -0.00000 0.00004 -0.00011 0.00024 0.00004 -0.00001 -0.00002 0.00010 -0.00005 -0.00005 0.00005 0.00004 -0.00009 0.00003 -0.00009 0.00007 0.00003 0.00002 -0.00005 0.00005 -0.00002 -0.00002 0.00003 0.00004 0.00004 -0.00001 -0.00005 -0.00005 0.00007 0.00006 0.00014 -0.00008 -0.00009 -0.00010 -0.00001 -0.00008 -0.00000 0.00006 0.00001 0.00002 -0.00005 -0.00004 -0.00001 0.00002 0.00004 0.00003 0.00055 0.00057 -0.00025 -0.00023 -0.00024 -0.00096 -0.00086 -0.00088 -0.00172 -0.00184 -0.00169 0.00207 0.00201 0.00203 0.00074 0.00069 -0.00048 -0.00050 -0.00048 -0.00038 -0.00036 -0.00037 -0.00000 -0.00002 0.00000 -0.00002 0.00002 0.00006 0.00002 0.00006 0.00035 0.00038 0.00036 0.00035 0.00038 0.00037 -0.00007 -0.00010 -0.00002 -0.00005 0.00006 0.00003 0.00001 -0.00002 -0.00001 0.00004 0.00001 0.00006 -0.00000 -0.00005 0.00002 -0.00003 -0.00019 -0.00022 0.00008 -0.00008 0.00003 -0.00007 0.00002 0.00010 0.00006 0.00005 0.00004 -0.00001 -0.00000 0.00002 0.00007 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 0.00002 0.00003 0.00003 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00002 0.00003 -0.00004 -0.00002 -0.00001 -0.00005 0.00015 -0.00000 0.00004 -0.00011 0.00024 0.00004 -0.00001 -0.00002 0.00010 -0.00005 -0.00005 0.00005 0.00004 -0.00009 0.00003 -0.00009 0.00007 0.00003 0.00002 -0.00005 0.00005 -0.00002 -0.00002 0.00003 0.00004 0.00004 -0.00001 -0.00005 -0.00005 0.00007 0.00006 0.00014 -0.00008 -0.00009 -0.00010 -0.00001 -0.00008 -0.00000 0.00006 0.00001 0.00002 -0.00005 -0.00004 -0.00001 0.00002 0.00004 0.00003 0.00055 0.00057 -0.00025 -0.00023 -0.00024 -0.00096 -0.00086 -0.00088 -0.00172 -0.00184 -0.00169 0.00207 0.00201 0.00203 0.00074 0.00069 -0.00048 -0.00050 -0.00048 -0.00038 -0.00036 -0.00037 -0.00000 -0.00002 0.00000 -0.00002 0.00002 0.00006 0.00002 0.00006 0.00035 0.00038 0.00036 0.00035 0.00038 0.00037 -0.00007 -0.00010 -0.00002 -0.00005 0.00006 0.00003 0.00001 -0.00002 -0.00001 0.00004 0.00001 0.00006 -0.00000 -0.00005 0.00002 -0.00003 3.37987 3.44340 3.67659 3.06380 3.02795 3.02497 2.65433 2.74643 2.74666 2.67380 2.63677 2.84622 2.62510 2.61470 2.64490 2.04764 2.63319 2.04663 2.04325 2.07024 2.06216 2.07015 2.06273 2.06175 2.06165 2.06266 2.06313 2.05659 2.06288 2.05667 2.06208 1.80954 2.03139 2.04753 2.04679 1.75466 1.76175 1.77226 2.14727 2.12320 2.13155 2.06864 2.12229 2.09225 2.09163 2.07187 2.11892 2.04606 2.14408 2.09304 2.10364 2.09695 2.08260 2.07377 2.09638 2.11303 2.10832 2.11158 2.06327 1.94391 1.93641 1.94328 1.88458 1.86884 1.88390 1.83617 1.94603 1.94691 1.90082 1.90060 1.93005 1.92374 1.92281 1.84303 1.92927 1.92221 1.92108 1.92586 1.84122 1.92243 1.92136 1.92918 1.92202 -3.13549 0.00478 -3.14150 1.08387 -1.08350 -0.76641 -2.99745 1.46922 -0.86850 1.35191 -3.12324 -0.79958 -3.02516 1.45563 -1.36449 1.81855 1.07551 -1.05816 -3.13200 -1.03966 -3.11439 1.09507 3.13799 -0.00232 0.00048 -3.13983 0.00617 -3.13645 -3.13943 0.00114 1.04668 -3.13658 -1.03794 -2.09077 0.00915 2.10779 -3.10244 0.04017 -0.00344 3.13917 3.09620 -0.04606 -0.00327 3.13766 3.13859 0.00282 -0.00436 -3.14013 0.00713 -3.14012 -3.13379 0.00214 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000007 0.006776 0.001426 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.019387e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 482 A 466 A 466 738 482 73 73 1520.8065140175 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0307517179 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 7.035015 0.000000 7.015251 1.945526 0.000000 5.968554 3.036137 1.621333 0.000000 8.371589 3.035386 1.602311 2.479176 0.000000 7.279878 3.033446 1.600785 2.485094 2.481219 0.000000 2.741705 5.175528 4.682023 3.698276 6.039110 4.667714 0.000000 4.564741 3.469560 2.661590 1.404602 3.836876 3.274710 2.417790 0.000000 1.788650 5.459713 5.270150 4.180894 6.590292 5.624802 1.414888 2.776934 0.000000 4.042179 4.220450 3.392350 2.417466 4.691150 3.366946 1.395293 1.389148 2.415386 0.000000 4.098005 3.875886 3.584328 2.398883 4.641183 4.518095 2.819038 1.383630 2.428457 2.418152 0.000000 2.805985 4.888871 4.813321 3.669636 5.990331 5.552478 2.436528 2.390545 1.399582 2.779432 1.393431 0.000000 3.038049 6.280177 5.752468 4.928228 7.121023 5.366271 1.506161 3.793720 2.550228 2.511805 4.325026 3.827874 0.000000 1.822286 7.553583 7.762632 6.681457 9.015357 8.347976 4.170388 5.336410 2.839261 5.246717 4.418431 3.037419 4.795467 0.000000 8.926983 3.516187 2.669030 3.210240 1.453294 3.883433 6.863510 4.488155 7.161182 5.599827 4.920906 6.307939 8.100425 9.299912 0.000000 8.311373 3.493505 2.673725 3.889852 3.284247 1.453443 5.745265 4.613873 6.754633 4.569638 5.802714 6.768096 6.235031 9.440459 4.649183 0.000000 4.895699 4.414668 3.316561 2.633184 4.533869 2.795294 2.154015 2.139634 3.404703 1.083566 3.390026 3.862773 2.715061 6.242425 5.654509 3.904124 0.000000 4.967151 3.823293 3.669353 2.618912 4.458564 4.894936 3.901968 2.142660 3.414606 3.395911 1.083029 2.161551 5.407840 4.969857 4.416640 6.161178 4.275489 0.000000 2.982440 5.503565 5.632212 4.525821 6.725210 6.516774 3.423890 3.361606 2.164731 3.860458 2.129660 1.081234 4.711319 2.529830 6.853002 7.716865 4.943632 2.463737 0.000000 2.948211 7.233438 6.597200 5.595345 7.875307 6.237692 2.161365 4.439305 2.875320 3.239516 4.838951 4.191843 1.095515 4.707403 8.804169 7.176256 3.474904 5.904755 4.965239 0.000000 4.126416 6.267610 5.548748 4.880507 6.855127 4.875273 2.152777 3.985757 3.450262 2.598369 4.812781 4.589289 1.091241 5.866991 7.974131 5.628258 2.340602 5.871219 5.560225 1.768892 0.000000 2.940765 6.490265 6.262303 5.615378 7.733798 5.890942 2.160878 4.441732 2.871769 3.244446 4.838093 4.190164 1.095468 4.704360 8.707013 6.599711 3.484016 5.902313 4.961979 1.762138 1.768441 0.000000 2.356957 8.557302 8.806358 7.739877 10.086235 9.328753 5.001575 6.377847 3.768196 6.180426 5.503686 4.117295 5.384564 1.091538 10.389263 10.381884 7.129781 6.058566 3.609612 5.172757 6.475400 5.168516 0.000000 2.442964 7.737499 7.782840 6.555299 8.896757 8.459363 4.415861 5.280431 3.065394 5.351239 4.262245 2.972489 5.191594 1.091014 9.077110 9.657715 6.373701 4.692669 2.323751 5.007405 6.224854 5.312090 1.775892 0.000000 2.443532 7.031270 7.493054 6.570086 8.765624 8.201177 4.419062 5.281049 3.065626 5.355324 4.258475 2.969281 5.197283 1.090965 8.976010 9.228692 6.380089 4.684790 2.314188 5.320181 6.229673 5.012664 1.775720 1.793791 0.000000 9.162776 3.147798 2.952906 3.766156 2.097648 4.276648 7.234432 4.901505 7.440063 6.039521 5.191553 6.529634 8.496392 9.438880 1.091511 4.843887 6.161971 4.613361 6.993723 9.271050 8.421215 8.989543 10.518089 9.286002 8.994234 0.000000 8.372379 3.813619 2.944645 2.921530 2.097225 4.285999 6.487212 4.071212 6.633427 5.307404 4.295555 5.671317 7.812607 8.621287 1.091764 5.291313 5.524868 3.673414 6.134151 8.425877 7.800731 8.465216 9.712407 8.302575 8.337696 1.794266 0.000000 9.891081 4.507620 3.536948 4.060282 2.036417 4.493766 7.756502 5.401150 8.115497 6.451724 5.892192 7.285143 8.943497 10.286371 1.088298 5.130698 6.404528 5.385518 7.834415 9.612165 8.744448 9.602882 11.377056 10.015256 10.000885 1.787058 1.786552 0.000000 9.235745 3.751132 2.946705 4.327695 3.032757 2.099398 6.678180 5.276451 7.618208 5.432919 6.403477 7.488895 7.259153 10.270290 4.290434 1.091629 4.815013 6.605387 8.391209 8.178969 6.667106 7.656335 11.245012 10.430947 10.017199 4.442304 5.104050 4.595773 0.000000 8.532232 4.500113 3.537842 4.490685 4.104440 2.035251 5.899541 5.104967 7.060232 4.795980 6.389940 7.257916 6.146774 9.817549 5.526584 1.088341 3.941999 6.867974 8.264258 7.037862 5.384303 6.531546 10.714461 10.055801 9.701752 5.831547 6.124123 5.922880 1.786653 0.000000 8.107036 3.142575 2.966569 4.257411 3.865671 2.096625 5.714697 4.765569 6.642707 4.690259 5.828585 6.682178 6.181187 9.201448 5.102780 1.091216 4.155850 6.206376 7.584781 7.201014 5.658775 6.370803 10.108643 9.523768 8.900529 5.091409 5.727717 5.711579 1.793872 1.786716 0.000000 C10H15O3PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 263.2089609999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;4;5;6;3;1;2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0S0P0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.5656,.1632,.2248;-2.2301,-.7005,1.8258;-2.4437,-.0311,.0116;-1.2458,-.3696,-1.0272;-3.7095,-.5533,-.8206;-2.569,1.5538,-.1755;2.0745,1.1293,-.3897;.1134,-.252,-.693;2.8245,-.0419,-.13;.7145,1.0002,-.6739;.8371,-1.4032,-.4371;2.1981,-1.2931,-.1593;2.7106,2.4944,-.3702;5.1559,-1.541,.4855;-4.0276,-1.968,-.9175;-3.437,2.3645,.6622;.116,1.8794,-.8814;.3463,-2.3685,-.454;2.7545,-2.199,.0378;3.5136,2.5714,-1.1114;1.9753,3.2706,-.5882;3.1532,2.714,.6076;6.2208,-1.4446,.7051;5.0336,-2.1483,-.4127;4.6606,-2.0107,1.3365;-4.2369,-2.3764,.0728;-3.2036,-2.5078,-1.3881;-4.917,-2.0258,-1.5421;-4.4725,2.0317,.5698;-3.3362,3.3812,.2872;-3.1101,2.3138,1.7021; 0.8114205 0.1855318 0.1697687 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 466 RedAO= T EigKep= 1.59D-06 NBF= 466 NBsUse= 465 1.00D-06 EigRej= 7.51D-07 NBFU= 465 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 477 477 477 477 477 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1753.86456116038 -1753.86456116 1 1.749582022993e+03 -7.186068504499e+03 2.161845201995e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415103721 LenY= 1414870915 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9589 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.98D-14 1.04D-09 XBig12= 2.36D+02 8.08D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.98D-14 1.04D-09 XBig12= 3.48D+01 1.08D+00. 93 vectors produced by pass 2 Test12= 2.98D-14 1.04D-09 XBig12= 4.12D-01 1.13D-01. 93 vectors produced by pass 3 Test12= 2.98D-14 1.04D-09 XBig12= 1.80D-03 5.21D-03. 93 vectors produced by pass 4 Test12= 2.98D-14 1.04D-09 XBig12= 8.30D-06 2.73D-04. 82 vectors produced by pass 5 Test12= 2.98D-14 1.04D-09 XBig12= 1.36D-08 7.99D-06. 28 vectors produced by pass 6 Test12= 2.98D-14 1.04D-09 XBig12= 1.89D-11 5.71D-07. 3 vectors produced by pass 7 Test12= 2.98D-14 1.04D-09 XBig12= 2.75D-14 3.34D-08. 1 vectors produced by pass 8 Test12= 2.98D-14 1.04D-09 XBig12= 4.09D-17 1.36D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 579 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 259.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 313.436 -1.057 264.298 18.291 -9.513 202.202 325.024 1.450 295.940 25.769 -16.745 242.347 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT17980.600S 2024-09-19T10:42:45.000 -88.85430 -88.81473 -77.21153 -19.17521 -19.16747 -19.16742 -10.24213 -10.22698 -10.22697 -10.21183 -10.19472 -10.19276 -10.18263 -10.18015 -10.17935 -10.16438 -7.94024 -7.90271 -6.69178 -5.90421 -5.90010 -5.89436 -5.86714 -5.85931 -5.85927 -4.85415 -4.85375 -4.85204 -1.11175 -1.05987 -1.04907 -0.87636 -0.80617 -0.78243 -0.76671 -0.73657 -0.71378 -0.70527 -0.69463 -0.66297 -0.61312 -0.60822 -0.56657 -0.54100 -0.53008 -0.49678 -0.49258 -0.48111 -0.46821 -0.46425 -0.45531 -0.45271 -0.44704 -0.43258 -0.42108 -0.41927 -0.40972 -0.40865 -0.39238 -0.38271 -0.36810 -0.36216 -0.35997 -0.34800 -0.34189 -0.33345 -0.32753 -0.31989 -0.28892 -0.26165 -0.25583 -0.25426 -0.21509 -0.02153 -0.01821 -0.00202 0.00470 0.01277 0.01843 0.02055 0.02354 0.02679 0.03385 0.03635 0.04408 0.04517 0.04887 0.05291 0.05550 0.05675 0.06227 0.06667 0.07115 0.07233 0.08055 0.08096 0.08258 0.08726 0.08840 0.09324 0.09686 0.10074 0.10308 0.10880 0.11052 0.11245 0.11588 0.12642 0.12876 0.13320 0.13418 0.14084 0.14245 0.14420 0.14833 0.15279 0.15682 0.16187 0.16823 0.17444 0.17570 0.17946 0.18334 0.18889 0.19099 0.19248 0.19701 0.20012 0.20194 0.20873 0.21276 0.21628 0.21757 0.22273 0.22744 0.23062 0.23280 0.23735 0.24057 0.24513 0.24826 0.25361 0.25822 0.26387 0.26596 0.27498 0.27941 0.28098 0.28635 0.29024 0.29436 0.29828 0.30228 0.30667 0.31315 0.31804 0.32311 0.32528 0.32976 0.33422 0.34488 0.34964 0.35910 0.36300 0.36677 0.37060 0.37531 0.37894 0.38350 0.39047 0.39465 0.40094 0.40361 0.41534 0.42139 0.43476 0.44320 0.44831 0.46095 0.46698 0.47025 0.48788 0.50314 0.51217 0.52072 0.52969 0.53692 0.55081 0.55314 0.55832 0.56333 0.56944 0.59000 0.59994 0.60225 0.60727 0.61356 0.61575 0.62082 0.62989 0.64404 0.65143 0.65960 0.66151 0.66361 0.66557 0.67317 0.68270 0.68978 0.69511 0.70057 0.71156 0.71741 0.72220 0.72870 0.73577 0.74103 0.74396 0.76510 0.77091 0.79148 0.79716 0.80799 0.82803 0.83720 0.84060 0.84593 0.85053 0.86696 0.87171 0.87536 0.89446 0.90503 0.91452 0.91942 0.92354 0.93478 0.93950 0.94866 0.96140 0.97461 0.98478 0.99396 1.00835 1.01602 1.02068 1.02424 1.04642 1.05032 1.06079 1.07009 1.07534 1.08758 1.09605 1.11057 1.11224 1.12521 1.13289 1.15975 1.17441 1.17828 1.19093 1.19546 1.23627 1.25704 1.26805 1.28120 1.29829 1.32896 1.33861 1.35650 1.37543 1.41055 1.42875 1.44346 1.44613 1.44926 1.46045 1.46867 1.47960 1.48870 1.52028 1.53092 1.54427 1.54463 1.55189 1.55346 1.56656 1.57544 1.57786 1.58509 1.59066 1.59212 1.60936 1.62803 1.64288 1.64782 1.65702 1.66438 1.67054 1.67629 1.69038 1.69520 1.69724 1.70377 1.71316 1.73897 1.75646 1.76296 1.77571 1.78246 1.78714 1.79867 1.80857 1.81628 1.83217 1.87079 1.87984 1.88948 1.89175 1.90283 1.93102 1.95240 1.96561 1.97121 1.98030 1.99167 2.00074 2.01458 2.02145 2.03540 2.03940 2.06602 2.08308 2.10974 2.12298 2.12677 2.13884 2.16731 2.17713 2.18177 2.19613 2.19958 2.23561 2.25017 2.29475 2.31051 2.36467 2.39315 2.41338 2.43377 2.44230 2.45953 2.47025 2.48113 2.49194 2.49777 2.50048 2.50980 2.53068 2.53407 2.53781 2.55022 2.56954 2.58277 2.58909 2.60088 2.62083 2.63649 2.64636 2.68587 2.69251 2.69476 2.72369 2.74709 2.76520 2.76956 2.77987 2.79940 2.81156 2.82030 2.82927 2.87150 2.87962 2.89773 2.90521 2.92300 2.94174 2.95205 2.96361 2.98799 2.99106 3.02296 3.03498 3.03960 3.07294 3.08746 3.09638 3.11675 3.17185 3.17304 3.23313 3.24388 3.27449 3.30818 3.37200 3.40873 3.42043 3.45256 3.56394 3.62931 3.67379 3.74338 3.74669 3.78112 3.78505 3.79394 3.80467 3.81131 3.81845 3.88784 3.99267 4.00773 4.08108 4.14208 4.18077 4.33799 4.84428 5.00774 5.02890 5.05022 5.09050 5.10255 5.16718 5.43322 5.48742 5.63945 7.23678 7.96861 7.99127 13.95860 13.98248 14.00537 17.32343 17.37240 17.38673 17.48990 17.53012 17.54119 23.55161 23.90134 23.90670 23.91033 23.91319 23.92543 23.98633 24.04344 24.09551 24.18073 49.87708 49.88084 49.91911 163.35065 189.16246 189.17104 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 S S P O O O C C C C C C C C C C H H H H H H H H H H H H H H H -0.604192 -0.223169 0.195792 -0.166204 -0.162461 -0.221485 0.262855 -0.782893 0.033198 0.311273 -0.035657 0.224327 -0.385676 -0.517641 -0.361717 -0.379224 0.167335 0.167282 0.173762 0.183723 0.162063 0.181850 0.204344 0.201481 0.202464 0.198602 0.193890 0.187469 0.198914 0.189079 0.200617 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S S P O O O C C C C C C C C C C -0.604192 -0.223169 0.195792 -0.166204 -0.162461 -0.221485 0.262855 -0.782893 0.033198 0.478608 0.131625 0.398089 0.141960 0.090648 0.218244 0.209386 -0.00000 -6.33842601e-02 -3.05452883e-01 -4.60952103e-01 3.13436473e+02 -1.05653428e+00 2.64297820e+02 1.82913774e+01 -9.51328871e+00 2.02202196e+02 -5.4637 -0.0025 -0.0024 -0.0023 5.4197 10.2011 18.6193 31.3103 39.8432 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.4979 30.8550 39.6773 51.8383 55.4245 74.1236 108.5733 115.0716 130.0599 158.6736 159.0225 182.9002 187.8566 211.2998 239.5176 246.9173 270.9645 286.6447 316.1012 341.0264 360.5614 407.8302 432.8427 435.6941 453.6937 503.1911 544.1545 563.7822 588.9401 639.9601 699.9816 707.6478 728.9655 789.1329 792.5701 817.2273 850.5972 891.8361 949.3310 974.3404 980.0173 999.4299 1012.4659 1024.7400 1048.3315 1055.6039 1068.9457 1148.1145 1168.0590 1170.9878 1186.9380 1192.3713 1192.9297 1242.3403 1301.7498 1314.5266 1366.3168 1415.2748 1425.7194 1459.3045 1469.2476 1470.3969 1471.7437 1474.8650 1480.0922 1482.7232 1482.8099 1483.0664 1484.1625 1504.1749 1610.6129 1628.7932 3016.2912 3039.0257 3044.8019 3046.7653 3063.4720 3106.5519 3127.1080 3127.9015 3129.2891 3129.7121 3155.5182 3155.6075 3189.6882 3194.4015 3213.2970 4.1533 4.3991 4.4913 2.6062 4.6235 2.0288 1.4394 2.7480 1.6660 2.8748 1.1611 3.7175 3.6327 2.9586 1.5025 2.2687 5.4052 4.2304 5.0013 8.3710 6.1923 7.0284 5.1140 5.8806 3.8529 4.7738 5.6423 6.1577 4.7776 7.6011 4.1779 6.0184 6.6917 8.8320 8.5399 1.4734 6.7734 1.4586 1.3290 3.4003 1.1867 1.4012 11.1520 1.5440 7.6739 1.5002 6.9000 1.4827 1.2566 1.2536 1.5941 1.3265 1.3694 3.7264 1.6021 5.2068 1.1633 1.2419 2.9021 1.0501 1.1174 1.1233 1.0415 1.1245 1.0503 1.0536 1.0513 1.3216 1.0454 1.7334 6.8224 5.9377 1.0387 1.0296 1.0294 1.0293 1.1005 1.1000 1.1094 1.1092 1.1046 1.1094 1.1065 1.1067 1.0922 1.0903 1.0932 0.0008 0.0025 0.0042 0.0041 0.0084 0.0066 0.0100 0.0214 0.0166 0.0426 0.0173 0.0733 0.0755 0.0778 0.0508 0.0815 0.2338 0.2048 0.2944 0.5736 0.4743 0.6888 0.5645 0.6577 0.4673 0.7122 0.9843 1.1532 0.9763 1.8341 1.2061 1.7757 2.0951 3.2405 3.1607 0.5798 2.8874 0.6835 0.7057 1.9019 0.6715 0.8246 6.7354 0.9553 4.9689 0.9849 4.6453 1.1515 1.0101 1.0128 1.3232 1.1112 1.1482 3.3886 1.5995 5.3011 1.2795 1.4656 3.4756 1.3176 1.4212 1.4309 1.3292 1.4412 1.3556 1.3647 1.3618 1.7126 1.3567 2.3107 10.4272 9.2811 5.5677 5.6026 5.6229 5.6295 6.0854 6.2545 6.3919 6.3937 6.3729 6.4025 6.4915 6.4928 6.5471 6.5552 6.6503 0.7811 1.1208 4.1026 6.7236 0.4029 9.1489 2.2693 1.8354 1.6292 4.4368 1.2035 8.3644 2.1322 0.3220 3.4356 1.4805 13.2462 7.1216 2.5520 21.8977 7.4715 24.3997 28.9349 19.6579 12.0874 17.0689 11.0781 1.9287 35.6550 56.7898 8.8876 7.2463 43.5933 469.4917 181.4890 80.2292 348.1100 81.0822 1.3914 307.0382 6.4673 40.4781 659.1164 120.1219 162.8212 5.4646 41.8828 27.0744 1.1811 0.6844 131.3852 23.1185 7.3309 96.3361 32.6075 7.7098 2.4591 2.5331 20.5964 15.6628 69.5747 5.1757 18.1085 3.7713 17.1087 13.9844 20.6656 25.4011 21.0350 185.9090 17.9331 21.7412 22.8162 27.3060 43.6468 33.8598 17.9439 24.2973 19.3631 8.1264 5.0483 19.3197 11.4730 14.8086 2.7986 3.8173 2.4852 0.00 -0.03 0.02 0.05 0.12 0.02 -0.00 0.02 -0.02 0.00 0.01 -0.01 0.01 -0.08 0.03 -0.07 0.00 -0.10 -0.01 -0.00 0.11 0.00 0.01 -0.01 0.00 -0.02 0.01 -0.01 0.01 0.10 0.01 -0.01 -0.11 0.01 -0.02 -0.11 -0.03 0.00 0.24 0.02 -0.05 -0.16 0.05 -0.09 0.13 -0.11 0.01 -0.15 -0.02 0.02 0.18 0.02 -0.01 -0.19 0.02 -0.03 -0.19 -0.03 0.08 0.25 -0.03 0.01 0.31 -0.03 -0.08 0.26 0.03 -0.06 -0.16 0.02 0.04 -0.23 0.04 -0.15 -0.21 0.05 -0.02 0.16 0.06 -0.10 0.18 0.05 -0.16 0.13 -0.10 -0.03 -0.16 -0.13 -0.00 -0.19 -0.13 0.06 -0.14 -0.01 0.08 0.01 -0.09 -0.01 0.01 0.01 -0.03 -0.01 0.01 -0.15 0.02 -0.01 0.06 -0.03 0.15 -0.02 -0.05 -0.06 -0.02 0.05 0.00 -0.10 0.02 -0.00 0.01 0.01 -0.05 -0.07 0.05 0.05 -0.07 -0.01 0.05 -0.02 -0.02 -0.12 0.01 0.09 0.08 0.09 -0.12 -0.17 0.09 0.04 0.24 0.08 -0.05 -0.09 -0.09 0.07 0.10 -0.09 -0.03 0.09 -0.00 -0.04 -0.12 0.07 0.09 -0.16 -0.02 0.11 -0.13 0.00 0.10 0.08 0.13 -0.14 0.09 0.15 -0.16 0.13 0.01 -0.14 -0.24 0.17 0.06 -0.23 -0.03 0.08 -0.17 0.16 0.02 0.21 0.15 0.00 0.30 0.05 -0.10 0.28 0.10 -0.06 -0.05 0.01 0.04 0.15 -0.01 -0.03 0.03 -0.00 -0.02 -0.03 -0.01 -0.09 -0.02 0.00 0.06 0.03 -0.00 -0.01 -0.04 0.00 -0.02 -0.02 -0.01 -0.12 -0.03 -0.00 -0.05 -0.03 -0.00 -0.06 -0.01 -0.01 -0.18 -0.01 -0.01 -0.15 -0.06 0.01 0.06 -0.10 0.03 0.27 -0.08 0.01 0.14 0.11 0.00 0.07 -0.04 0.00 -0.02 0.00 -0.02 -0.23 -0.00 -0.01 -0.19 -0.04 0.06 0.09 -0.06 0.01 0.07 -0.10 -0.03 0.09 -0.13 0.04 0.39 0.00 -0.06 0.32 -0.21 0.12 0.26 -0.04 0.06 0.17 -0.12 -0.04 0.12 -0.11 0.01 0.18 0.10 0.00 0.17 0.07 0.00 0.05 0.21 0.01 0.04 -0.03 0.00 0.02 0.01 0.07 0.02 -0.02 0.00 0.00 -0.03 -0.02 -0.00 -0.01 -0.05 0.02 -0.04 -0.00 -0.05 -0.03 -0.01 0.00 -0.03 -0.02 -0.01 -0.03 -0.01 0.01 -0.03 -0.02 -0.01 -0.02 -0.01 -0.00 -0.03 -0.01 0.01 -0.04 -0.01 0.00 -0.02 -0.00 -0.04 0.18 -0.08 -0.14 0.17 0.07 0.11 -0.03 -0.02 -0.01 -0.02 -0.02 0.00 -0.02 -0.01 0.01 -0.03 -0.01 0.01 -0.04 -0.01 -0.00 -0.05 -0.00 0.01 -0.02 0.00 -0.04 -0.02 0.02 -0.05 -0.01 -0.03 -0.05 0.38 -0.26 -0.17 0.20 0.11 -0.33 0.11 -0.13 -0.02 0.15 0.05 0.41 0.06 0.03 -0.02 0.45 0.17 0.02 -0.06 0.01 0.21 0.10 -0.03 -0.05 0.02 -0.00 -0.03 -0.01 0.03 -0.08 -0.01 -0.01 0.01 -0.00 -0.00 -0.01 -0.00 0.01 -0.05 -0.01 0.02 -0.06 -0.04 0.01 0.07 0.01 0.01 -0.12 -0.04 0.03 0.04 -0.06 0.02 0.12 0.02 -0.00 -0.11 0.01 -0.03 -0.24 -0.06 -0.00 0.11 0.03 -0.02 0.05 0.04 0.01 -0.20 -0.06 0.03 0.09 -0.08 0.03 0.22 0.10 -0.09 -0.04 0.06 -0.01 -0.25 -0.07 0.08 -0.09 0.03 -0.05 -0.30 -0.04 0.19 -0.38 0.10 -0.26 -0.32 -0.11 0.09 0.14 -0.07 -0.08 0.18 -0.05 -0.01 0.09 0.03 -0.04 0.10 -0.01 -0.02 0.05 0.09 -0.03 0.03 0.03 -0.01 -0.04 -0.06 -0.00 -0.03 -0.02 -0.00 -0.04 0.02 0.04 -0.01 0.02 -0.06 -0.08 -0.07 -0.01 -0.04 0.02 0.02 0.02 0.01 0.04 0.02 0.02 0.01 0.01 0.02 0.03 0.02 -0.00 0.03 0.03 0.00 0.02 0.02 0.04 0.01 0.02 -0.00 -0.02 0.02 -0.03 -0.06 0.11 0.07 -0.00 0.10 0.03 0.04 0.03 -0.01 0.04 0.03 -0.01 0.01 0.02 0.02 0.01 -0.00 0.05 0.02 0.04 0.07 -0.00 0.01 -0.00 -0.03 0.00 -0.03 -0.05 0.04 -0.01 0.02 0.04 -0.38 0.16 0.13 0.08 -0.21 0.48 0.16 -0.12 -0.16 0.08 -0.11 0.43 -0.12 -0.03 -0.03 0.36 0.14 0.02 0.02 -0.01 -0.04 0.03 0.00 -0.03 0.00 -0.01 -0.03 0.01 0.01 -0.02 -0.01 -0.00 -0.01 -0.02 -0.01 -0.03 0.01 0.01 0.03 0.01 0.01 0.02 0.00 0.01 0.03 0.01 0.01 0.02 -0.00 0.01 0.06 -0.01 0.01 0.07 0.01 0.01 0.03 0.01 -0.00 0.00 -0.09 0.01 0.01 -0.01 -0.03 0.01 0.01 0.01 0.01 -0.01 0.02 0.08 -0.01 0.01 0.09 -0.01 0.02 0.01 0.01 0.01 0.07 0.04 -0.01 0.02 0.02 -0.01 -0.04 -0.04 -0.04 0.03 0.03 0.04 0.04 0.36 -0.08 0.07 -0.32 0.05 -0.42 -0.39 0.09 0.43 0.02 -0.18 0.21 -0.20 -0.06 -0.12 0.16 0.12 -0.04 0.01 0.01 0.10 -0.10 0.03 0.05 -0.01 0.00 0.02 0.01 -0.01 0.05 0.01 0.01 -0.01 -0.03 0.00 0.02 0.04 -0.01 -0.06 0.03 -0.01 -0.02 0.05 -0.01 -0.07 0.03 -0.01 -0.02 0.06 -0.02 -0.13 0.06 -0.02 -0.15 0.05 -0.02 -0.08 0.05 0.01 0.01 -0.04 0.03 -0.00 -0.07 -0.05 0.03 0.02 -0.01 0.01 0.07 -0.02 -0.17 0.07 -0.02 -0.20 0.09 -0.06 -0.04 0.06 -0.02 -0.16 -0.01 0.03 -0.07 0.03 0.03 0.12 0.17 0.09 -0.06 -0.01 -0.09 -0.08 0.11 -0.01 0.02 -0.12 0.03 -0.16 -0.14 0.07 0.14 -0.00 -0.35 0.34 -0.44 -0.11 -0.21 0.18 0.26 -0.03 0.01 -0.01 0.03 -0.07 -0.01 0.00 -0.02 -0.01 -0.01 0.01 0.03 0.01 0.01 -0.06 -0.02 -0.02 -0.02 -0.01 0.02 0.03 -0.01 0.01 0.04 -0.00 0.02 0.02 -0.02 0.02 0.04 0.00 0.01 0.04 -0.03 0.01 0.02 -0.04 0.05 0.02 -0.03 -0.02 -0.02 0.00 -0.00 -0.07 0.07 0.07 0.05 0.02 0.02 0.05 0.02 0.01 0.04 -0.05 0.01 0.02 -0.06 0.05 -0.01 -0.02 0.06 0.03 -0.04 0.05 0.02 -0.03 -0.02 -0.04 0.04 0.00 0.00 -0.02 -0.05 -0.04 -0.03 0.30 -0.08 0.13 -0.13 -0.04 -0.17 -0.19 -0.08 0.34 -0.01 0.37 -0.26 0.45 0.11 0.27 -0.14 -0.29 0.07 0.01 0.02 -0.00 0.03 0.11 -0.01 -0.02 0.02 -0.04 -0.00 -0.01 -0.02 -0.01 0.01 -0.05 -0.10 0.02 -0.01 0.01 -0.06 -0.00 0.00 -0.06 -0.00 0.01 -0.06 0.00 0.01 -0.07 -0.01 0.01 -0.06 0.01 0.01 -0.06 0.01 -0.01 -0.06 0.02 0.15 0.08 0.02 -0.06 0.02 -0.03 -0.05 -0.09 0.17 0.02 -0.06 -0.01 0.01 -0.06 0.02 0.02 -0.06 0.02 0.07 -0.07 0.10 0.01 -0.08 -0.09 -0.12 -0.02 0.06 0.14 0.17 0.02 0.19 0.05 0.04 0.19 0.05 0.03 -0.10 0.05 -0.03 -0.08 -0.02 -0.00 -0.05 0.05 -0.05 -0.09 0.11 -0.06 0.18 0.01 0.52 -0.18 -0.50 0.19 -0.00 0.00 0.02 0.02 0.01 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 -0.01 -0.01 -0.00 0.04 -0.00 -0.00 0.01 -0.00 -0.00 0.02 -0.01 -0.00 0.05 0.00 -0.01 -0.02 0.00 -0.01 -0.01 0.01 -0.01 -0.07 0.01 0.01 0.00 -0.01 0.00 -0.01 0.00 -0.00 0.01 -0.01 0.00 0.07 0.01 -0.01 -0.06 0.01 -0.01 -0.03 -0.38 0.09 -0.48 -0.10 0.03 0.44 0.53 -0.15 -0.27 0.01 0.02 0.01 0.03 0.02 -0.01 0.01 -0.01 -0.01 -0.03 0.00 -0.02 -0.01 -0.00 0.00 -0.00 0.01 -0.03 -0.01 0.02 -0.00 0.02 0.00 0.03 -0.01 -0.03 0.01 -0.04 0.02 -0.02 -0.07 -0.09 -0.07 0.01 0.08 -0.01 -0.02 0.05 -0.04 0.01 0.05 -0.01 0.04 0.08 0.05 -0.01 -0.07 -0.01 -0.02 -0.04 -0.04 -0.03 -0.08 0.01 0.01 -0.05 -0.05 -0.05 -0.05 0.01 -0.04 -0.07 0.02 -0.01 -0.08 0.04 0.15 0.10 0.02 0.19 -0.01 0.18 -0.04 0.06 0.00 0.02 -0.05 -0.07 -0.07 -0.04 0.03 -0.05 -0.07 0.05 -0.08 -0.01 -0.03 -0.03 -0.06 0.17 0.08 -0.15 0.02 0.14 0.23 -0.02 0.19 0.06 0.04 0.23 0.07 0.05 0.45 0.05 0.25 0.19 0.08 0.07 0.08 -0.21 0.35 -0.01 -0.04 0.03 -0.13 0.05 -0.07 -0.03 0.16 0.00 0.01 0.01 0.01 0.09 -0.09 -0.03 -0.07 -0.00 0.02 -0.03 0.06 0.03 -0.09 -0.02 0.05 -0.12 -0.02 -0.05 0.02 -0.03 0.04 -0.03 0.03 0.08 0.01 -0.04 0.00 -0.00 0.02 0.13 -0.02 0.01 -0.02 -0.01 -0.03 -0.04 0.09 -0.06 -0.06 0.15 0.07 0.03 -0.08 -0.02 -0.06 0.03 0.18 -0.09 0.01 0.04 0.18 -0.02 0.01 -0.09 -0.00 -0.05 -0.11 0.23 -0.23 0.07 0.18 -0.05 -0.34 -0.07 0.09 -0.02 0.13 0.18 0.10 0.27 0.06 0.02 0.15 0.01 -0.01 -0.17 -0.08 -0.10 -0.04 0.01 -0.02 -0.02 0.03 -0.15 -0.01 0.27 0.04 0.10 0.12 -0.23 0.11 0.28 -0.11 -0.02 0.00 -0.01 0.02 0.00 -0.05 0.02 0.03 -0.03 0.02 -0.03 0.01 0.04 0.04 -0.07 0.04 0.04 0.00 -0.05 0.01 0.11 -0.01 -0.04 0.10 -0.03 0.01 0.06 -0.07 -0.02 0.23 0.03 -0.04 -0.04 0.02 -0.01 -0.02 -0.05 0.01 -0.16 -0.09 -0.02 -0.01 0.08 0.02 0.06 -0.02 -0.05 0.03 -0.11 -0.03 0.29 0.07 -0.06 -0.18 0.06 -0.00 -0.12 0.08 -0.24 -0.04 0.00 -0.05 -0.54 -0.21 0.31 -0.15 -0.09 -0.08 -0.00 -0.11 -0.02 -0.02 -0.12 -0.00 -0.02 0.18 0.09 0.11 0.06 0.02 0.04 0.02 -0.06 0.14 0.00 -0.10 -0.00 -0.07 -0.02 0.09 -0.03 -0.09 0.04 0.03 -0.01 0.00 0.02 -0.02 -0.03 -0.02 0.02 -0.00 0.00 -0.02 0.03 -0.00 0.02 -0.02 -0.05 0.02 -0.01 0.00 -0.00 -0.04 0.00 -0.03 0.04 0.03 0.01 -0.05 0.00 -0.03 -0.02 0.02 -0.02 0.08 0.03 0.01 0.00 -0.08 0.04 0.01 -0.03 -0.03 -0.01 0.01 0.01 0.02 -0.02 0.03 0.01 -0.01 -0.05 -0.03 0.03 -0.02 0.14 0.04 0.01 -0.01 -0.09 0.13 0.00 -0.13 -0.00 0.07 -0.07 0.01 0.02 -0.14 -0.04 0.54 0.43 0.12 -0.18 -0.42 -0.20 -0.33 0.04 0.03 0.03 0.01 0.01 0.01 0.00 -0.02 0.03 -0.03 0.05 0.03 -0.00 0.03 0.02 0.00 0.02 0.01 -0.08 0.02 -0.04 -0.01 0.04 0.03 0.03 -0.04 -0.00 0.01 0.03 -0.03 0.04 -0.03 -0.02 0.10 -0.03 0.02 -0.01 -0.00 0.03 -0.01 0.06 0.01 -0.06 -0.03 0.01 -0.01 0.06 0.04 -0.06 0.03 0.01 -0.07 -0.03 0.02 0.13 -0.07 0.02 0.01 0.07 -0.01 -0.01 -0.01 -0.02 0.03 -0.07 -0.02 0.01 0.07 0.04 -0.11 0.06 -0.02 -0.08 -0.04 -0.00 0.15 -0.18 0.03 0.22 0.01 -0.02 0.14 -0.09 0.02 -0.11 0.16 0.48 0.47 0.16 -0.15 -0.31 -0.10 -0.29 -0.03 -0.01 -0.02 -0.03 -0.05 -0.02 -0.02 0.02 -0.02 0.05 -0.12 -0.05 -0.01 -0.06 -0.02 0.00 -0.05 -0.01 0.11 -0.08 -0.00 -0.08 0.02 -0.03 -0.01 -0.01 -0.04 -0.06 -0.03 -0.12 -0.23 0.05 0.25 0.10 -0.01 -0.07 -0.01 0.05 0.07 -0.04 0.04 -0.07 0.02 0.06 0.09 -0.02 0.04 0.03 -0.00 0.07 -0.05 -0.02 0.08 0.05 -0.05 0.08 -0.05 0.18 -0.07 0.04 0.04 -0.00 0.03 0.04 -0.15 -0.00 -0.00 0.06 0.03 0.03 0.05 -0.11 -0.03 0.07 0.05 -0.04 0.02 -0.05 -0.07 0.04 -0.16 -0.07 0.20 -0.07 0.12 0.04 0.27 0.42 -0.05 -0.02 0.05 -0.15 -0.08 -0.02 -0.16 -0.05 0.20 0.21 0.07 0.14 -0.09 -0.11 0.06 -0.21 -0.04 -0.04 -0.10 0.11 0.03 -0.23 -0.00 -0.01 -0.12 -0.00 0.02 0.03 0.05 0.02 -0.03 0.02 -0.01 0.08 -0.03 0.15 -0.07 -0.16 0.04 -0.02 0.12 -0.04 0.04 0.02 -0.03 0.04 -0.03 -0.04 0.01 0.03 -0.03 0.03 -0.00 -0.05 0.03 -0.04 -0.07 0.02 0.01 -0.20 0.12 -0.06 0.21 -0.06 0.05 -0.04 -0.03 -0.03 -0.00 0.07 -0.02 -0.03 0.02 -0.01 -0.07 0.03 -0.07 -0.06 0.03 0.01 -0.21 0.18 -0.07 -0.31 -0.01 -0.12 -0.23 0.25 -0.08 0.19 0.17 0.09 0.36 -0.10 0.06 0.27 -0.12 0.04 -0.02 0.06 0.01 -0.14 -0.17 -0.05 -0.09 0.04 0.04 0.00 0.06 -0.02 0.01 0.02 -0.13 -0.05 0.19 0.01 0.06 0.06 -0.06 -0.05 -0.01 0.04 0.05 0.01 0.03 0.01 0.07 -0.10 0.05 -0.04 0.05 -0.12 0.00 0.04 -0.01 -0.04 0.14 0.06 -0.07 -0.20 -0.01 -0.00 0.27 0.05 -0.08 -0.07 0.07 -0.07 -0.19 0.01 -0.02 0.15 -0.02 -0.04 -0.03 -0.10 0.01 -0.04 -0.04 -0.00 -0.02 -0.05 0.13 0.02 0.06 -0.09 -0.14 0.13 -0.10 -0.32 -0.00 -0.02 0.19 -0.03 -0.16 -0.05 -0.02 -0.08 -0.16 -0.01 0.12 -0.07 -0.15 -0.12 0.24 0.05 0.09 -0.11 -0.35 0.01 -0.19 -0.09 -0.04 -0.05 -0.08 -0.05 -0.04 -0.03 0.10 -0.04 -0.08 0.21 0.05 0.04 0.09 -0.06 -0.04 0.17 0.01 0.15 0.07 0.03 0.05 0.12 -0.06 -0.17 -0.06 -0.07 -0.10 -0.06 -0.06 -0.16 -0.05 -0.14 0.22 0.00 0.38 0.00 -0.04 -0.00 -0.07 -0.03 -0.02 0.07 0.01 0.01 -0.02 -0.04 -0.00 0.01 0.01 -0.00 0.03 0.03 0.00 0.07 -0.08 0.02 -0.06 -0.01 -0.01 -0.02 -0.15 0.00 -0.03 0.12 0.03 0.01 -0.01 0.01 0.07 -0.02 0.01 -0.01 0.00 0.00 0.08 -0.13 0.03 0.13 -0.02 0.03 0.08 -0.13 0.03 -0.05 -0.20 0.01 -0.15 0.05 -0.03 -0.15 0.05 -0.04 0.07 -0.05 0.06 0.05 -0.08 0.05 -0.02 -0.32 0.03 0.02 -0.01 -0.07 -0.08 0.03 -0.23 -0.20 0.42 0.10 -0.00 0.05 0.03 -0.06 0.03 -0.04 0.07 0.01 -0.04 0.07 0.32 -0.13 -0.01 -0.12 0.19 0.09 0.02 0.05 0.07 -0.09 -0.03 0.03 -0.01 0.10 0.07 -0.10 -0.14 0.08 -0.07 0.13 -0.05 -0.06 0.12 0.01 -0.10 -0.05 -0.16 0.01 -0.03 -0.08 0.04 -0.01 -0.09 -0.10 -0.05 0.03 -0.00 -0.01 0.07 -0.07 0.18 -0.08 -0.05 0.17 -0.01 -0.11 -0.07 -0.18 0.20 -0.04 -0.34 -0.16 -0.03 -0.22 0.12 -0.03 -0.06 -0.09 -0.09 -0.21 0.06 -0.01 -0.08 0.08 0.01 -0.19 -0.24 -0.13 -0.10 -0.09 -0.08 -0.05 0.08 -0.13 0.04 -0.05 -0.04 -0.01 -0.01 -0.03 -0.02 0.04 0.01 0.18 0.09 0.04 0.03 -0.03 0.13 -0.05 -0.06 0.06 -0.09 0.17 -0.06 0.01 0.14 -0.18 -0.02 -0.10 -0.15 0.00 -0.13 -0.01 -0.11 0.07 -0.03 0.06 -0.09 -0.01 -0.01 -0.00 0.03 -0.13 0.06 -0.02 -0.10 -0.04 -0.01 -0.11 -0.11 -0.02 -0.04 0.01 -0.01 0.10 0.14 0.05 0.09 -0.15 -0.08 0.08 0.07 0.08 -0.17 0.08 -0.02 -0.21 -0.11 -0.00 -0.12 -0.03 -0.02 -0.18 -0.18 -0.02 -0.14 -0.06 -0.01 -0.02 -0.24 0.01 -0.17 0.08 -0.04 -0.16 0.08 -0.04 0.20 0.26 0.12 0.11 0.12 0.08 0.06 -0.06 0.12 0.07 -0.10 -0.03 0.09 -0.12 0.00 0.14 -0.22 -0.10 0.03 0.02 -0.01 0.03 -0.03 -0.03 -0.08 0.11 0.04 -0.03 0.04 0.19 0.04 -0.11 -0.01 0.16 0.14 -0.11 -0.02 -0.03 0.12 -0.03 0.04 0.06 -0.03 -0.02 0.19 0.05 -0.00 -0.19 -0.04 0.03 -0.00 -0.00 -0.03 -0.12 -0.04 -0.03 -0.01 -0.01 0.01 -0.01 -0.07 -0.12 -0.05 0.04 -0.09 -0.00 0.14 -0.01 -0.48 -0.06 0.04 -0.05 0.02 -0.08 -0.39 -0.08 -0.08 -0.05 -0.07 -0.07 -0.06 -0.01 0.10 -0.05 -0.01 -0.05 0.01 -0.02 0.01 -0.01 -0.05 0.03 -0.02 -0.10 -0.14 -0.06 -0.11 -0.16 -0.07 -0.07 -0.00 -0.05 0.09 -0.25 -0.05 -0.14 -0.02 0.16 0.04 -0.21 -0.01 0.13 0.04 0.04 -0.02 -0.04 -0.02 0.07 0.11 0.03 -0.08 -0.16 -0.05 0.18 -0.14 0.07 0.03 0.13 -0.05 -0.09 -0.04 -0.11 -0.11 0.02 -0.08 0.02 0.01 -0.15 -0.17 0.04 0.12 -0.07 0.07 -0.03 -0.08 0.06 0.08 0.00 -0.13 0.01 0.03 -0.03 0.01 -0.06 -0.07 -0.05 -0.04 0.04 0.04 -0.19 0.09 0.37 -0.06 0.07 0.02 -0.17 0.05 0.30 0.05 -0.16 0.06 0.12 -0.00 0.06 -0.00 -0.29 0.05 0.04 -0.13 0.02 -0.03 0.01 -0.01 -0.02 -0.01 -0.00 -0.16 -0.12 -0.09 -0.17 -0.19 -0.10 -0.07 0.19 -0.06 -0.01 -0.04 0.01 -0.12 0.07 0.12 -0.03 -0.04 0.03 -0.05 -0.01 -0.02 0.03 -0.01 -0.00 -0.09 0.03 0.02 0.01 0.06 0.14 -0.05 -0.01 -0.04 0.08 0.04 -0.04 0.10 -0.01 -0.18 0.06 -0.00 -0.04 0.02 -0.03 -0.02 0.05 -0.00 0.10 0.06 -0.04 -0.21 -0.03 -0.01 0.23 -0.01 0.06 0.00 -0.02 0.02 -0.00 -0.02 -0.05 -0.01 0.03 -0.06 -0.01 -0.01 0.02 0.39 0.07 -0.04 -0.32 -0.09 0.02 0.56 0.02 0.30 0.06 -0.11 -0.01 0.11 -0.10 -0.05 0.07 -0.03 0.05 0.04 0.03 0.02 -0.01 -0.02 -0.01 -0.02 0.00 -0.03 0.00 0.00 -0.02 -0.00 -0.02 -0.09 -0.00 0.05 -0.12 -0.03 -0.05 -0.02 0.06 0.03 -0.10 -0.01 0.00 -0.02 0.00 0.01 -0.04 0.09 -0.05 0.04 0.02 -0.06 0.19 -0.12 -0.00 -0.02 -0.06 0.05 0.06 -0.07 -0.09 0.12 -0.00 -0.04 -0.20 -0.01 -0.04 0.15 -0.05 -0.07 -0.16 0.01 0.04 -0.18 0.05 0.05 0.12 -0.02 0.14 0.05 0.02 0.03 -0.04 0.01 -0.01 -0.04 -0.01 0.03 -0.04 -0.02 -0.23 -0.27 -0.02 0.24 -0.28 0.14 0.20 0.22 0.00 0.17 -0.16 0.04 0.34 0.24 0.04 0.20 -0.11 0.03 0.02 0.04 -0.00 0.07 -0.06 0.02 0.07 -0.06 0.02 0.00 -0.00 0.00 -0.02 -0.05 -0.01 -0.03 -0.04 0.01 0.04 -0.10 -0.02 -0.05 -0.00 0.07 0.04 -0.10 -0.02 -0.04 -0.00 0.00 0.02 -0.06 0.14 -0.04 0.05 -0.03 -0.05 -0.18 -0.13 -0.06 -0.01 -0.07 0.04 0.12 -0.06 0.16 0.02 0.18 0.03 0.01 -0.20 0.09 -0.09 -0.11 0.16 -0.01 0.07 -0.06 0.01 0.09 -0.02 -0.07 -0.04 0.04 0.17 -0.01 -0.03 0.06 -0.01 -0.03 -0.07 -0.02 -0.04 0.05 0.04 0.21 0.06 0.18 -0.16 0.06 0.37 -0.10 -0.10 0.07 -0.04 0.15 -0.10 -0.12 -0.03 -0.16 0.07 0.49 -0.09 -0.03 0.02 -0.02 -0.05 0.06 -0.01 -0.04 0.05 -0.01 -0.00 -0.02 0.01 -0.00 -0.05 0.00 -0.03 -0.11 -0.01 -0.01 -0.04 0.01 -0.12 0.08 0.11 -0.02 -0.02 0.03 0.09 0.04 0.01 -0.01 0.04 -0.10 0.03 -0.02 0.04 -0.06 -0.07 0.05 0.09 -0.01 0.05 -0.03 -0.07 0.03 0.13 0.12 -0.04 -0.08 -0.09 0.07 -0.08 -0.03 0.04 0.09 -0.11 0.02 -0.26 -0.20 -0.06 -0.25 -0.04 -0.05 0.15 0.28 0.01 0.00 0.02 -0.00 0.02 0.05 0.01 0.02 -0.02 -0.02 0.03 -0.16 -0.03 -0.26 -0.20 -0.17 -0.20 -0.03 -0.11 0.15 0.38 0.02 0.08 0.23 0.04 0.11 0.26 0.03 0.01 -0.13 0.01 -0.07 0.06 -0.01 -0.07 0.06 -0.03 -0.01 0.02 -0.01 -0.02 0.01 -0.01 0.02 0.12 0.01 -0.00 0.02 -0.01 0.06 -0.04 -0.06 0.00 0.02 -0.01 0.01 0.00 -0.01 0.01 -0.05 0.14 0.05 0.01 -0.10 0.02 -0.08 -0.16 -0.05 0.01 -0.03 0.01 0.08 -0.03 0.06 -0.02 -0.22 -0.06 0.04 0.30 -0.04 0.00 0.18 0.01 0.01 0.00 -0.01 0.00 -0.04 -0.02 -0.02 -0.00 0.01 0.02 -0.01 0.00 0.00 -0.00 -0.02 -0.04 -0.01 -0.05 0.07 0.04 0.07 0.00 -0.22 0.07 -0.03 -0.56 0.03 -0.05 -0.33 0.08 0.31 0.10 -0.05 0.01 0.18 -0.12 -0.22 0.10 0.00 -0.01 -0.00 -0.01 -0.00 -0.00 -0.01 0.02 -0.00 0.00 -0.02 0.00 0.01 -0.02 0.01 -0.01 -0.08 -0.01 -0.03 0.02 0.03 -0.07 0.08 0.06 -0.03 0.03 0.03 0.10 0.07 0.02 0.01 -0.03 0.10 0.08 -0.02 -0.15 0.22 0.06 0.20 -0.17 0.04 -0.03 0.01 0.06 -0.01 -0.17 0.09 0.07 0.19 0.01 -0.04 -0.19 -0.04 -0.14 -0.12 0.12 -0.08 -0.10 -0.15 -0.05 -0.12 -0.14 0.01 -0.01 0.02 0.01 0.05 -0.10 0.02 -0.04 -0.08 -0.01 -0.04 0.06 0.04 -0.32 0.00 -0.02 -0.37 -0.02 0.12 -0.08 -0.07 0.23 -0.03 -0.22 -0.03 0.13 0.14 -0.06 0.08 0.03 -0.04 0.06 -0.23 0.04 -0.03 -0.04 -0.00 -0.03 -0.05 -0.00 0.02 -0.05 0.01 0.04 0.02 0.02 -0.02 -0.20 -0.02 -0.03 0.04 0.03 -0.05 0.07 0.04 -0.02 0.04 0.03 -0.01 0.05 -0.01 -0.00 0.00 -0.01 -0.01 0.00 0.02 0.01 0.01 0.02 -0.01 0.00 -0.01 0.00 -0.00 -0.00 0.02 -0.01 -0.21 0.07 -0.01 -0.24 -0.09 0.00 0.28 -0.05 0.04 0.12 -0.01 -0.00 0.15 0.06 -0.08 -0.15 0.01 0.02 -0.03 0.04 -0.10 0.01 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 -0.15 0.07 0.52 -0.11 0.04 0.40 0.10 -0.08 -0.28 0.08 0.23 0.07 -0.00 0.04 0.08 -0.09 -0.18 0.06 0.04 -0.14 0.02 0.00 -0.08 0.00 -0.01 -0.06 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.02 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.10 -0.21 0.04 0.00 -0.00 0.02 0.04 -0.01 -0.04 0.04 0.02 0.09 -0.04 0.01 -0.01 -0.00 0.01 0.00 -0.01 0.00 -0.06 0.03 -0.02 -0.09 -0.01 0.05 0.09 -0.02 -0.02 0.04 -0.06 -0.02 0.03 -0.05 0.08 -0.08 -0.03 -0.04 -0.01 -0.17 0.43 -0.07 -0.01 -0.02 -0.00 -0.01 0.01 0.01 -0.09 -0.03 0.21 -0.06 -0.01 0.20 -0.04 0.09 -0.07 0.01 -0.04 0.03 0.02 0.01 0.02 -0.04 -0.15 0.02 -0.17 0.52 -0.08 -0.01 0.31 -0.02 -0.01 0.32 -0.04 0.00 -0.01 0.00 0.01 0.00 0.01 -0.00 -0.05 -0.01 -0.01 0.01 0.01 -0.00 0.01 0.00 -0.00 0.01 0.01 -0.07 0.06 -0.02 0.00 -0.01 0.03 0.08 -0.02 -0.09 0.03 -0.00 0.15 -0.05 0.02 -0.01 -0.00 0.01 0.00 0.12 -0.07 0.02 -0.03 -0.04 -0.05 0.09 0.15 0.05 0.18 -0.20 0.06 -0.14 0.04 -0.03 -0.19 0.38 -0.10 -0.06 -0.19 0.00 0.06 -0.14 0.02 -0.01 -0.03 -0.00 -0.02 0.03 0.01 0.25 -0.13 0.19 0.05 -0.05 0.20 -0.21 0.39 -0.02 -0.07 -0.16 -0.00 -0.11 -0.25 -0.01 -0.07 -0.16 -0.00 0.05 -0.06 0.02 0.05 -0.12 0.01 0.05 -0.12 0.02 0.00 -0.02 0.00 0.01 0.00 0.01 -0.01 -0.07 -0.01 -0.02 0.03 0.02 -0.00 0.02 -0.00 -0.01 0.03 0.01 -0.00 0.00 0.00 -0.02 0.04 -0.12 0.20 -0.13 0.29 0.00 0.00 -0.05 -0.23 0.12 -0.19 0.04 0.14 -0.14 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.03 0.00 0.00 0.01 -0.02 0.01 0.04 -0.02 0.02 0.04 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.09 -0.21 -0.04 -0.08 0.10 0.07 0.02 -0.01 -0.06 0.06 -0.03 -0.30 0.04 -0.01 -0.26 -0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.04 -0.11 0.03 0.03 -0.10 0.04 -0.10 -0.54 -0.00 -0.05 0.02 0.06 -0.18 0.17 0.21 -0.06 0.01 0.06 -0.00 0.00 0.00 -0.00 -0.01 0.02 0.13 0.32 0.04 -0.02 -0.04 -0.01 -0.17 0.05 -0.12 -0.13 -0.25 0.18 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.01 0.00 0.01 0.01 0.01 -0.01 0.02 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.09 -0.19 -0.04 0.15 -0.21 -0.13 0.03 0.01 -0.09 0.02 -0.00 -0.09 0.01 -0.02 -0.07 0.01 0.02 0.00 0.00 0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.02 -0.13 -0.00 -0.02 -0.14 0.01 -0.09 -0.36 -0.03 0.09 -0.03 -0.11 0.35 -0.31 -0.34 0.11 -0.04 -0.11 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.03 -0.01 0.01 -0.04 0.01 -0.01 -0.01 0.01 -0.01 -0.00 0.01 -0.01 -0.00 -0.00 -0.00 -0.04 0.00 0.08 -0.00 -0.01 0.06 -0.02 -0.00 0.01 0.03 0.00 -0.10 0.04 -0.02 -0.10 0.01 0.02 -0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.00 -0.00 0.01 0.00 0.03 -0.01 -0.15 -0.11 0.06 0.63 -0.15 0.03 0.70 0.02 0.04 0.01 0.00 0.02 0.01 -0.00 0.01 0.01 -0.00 -0.00 0.02 -0.00 0.01 -0.01 -0.00 -0.01 -0.01 0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.01 -0.04 -0.00 -0.00 0.00 0.00 -0.01 0.01 0.01 -0.00 0.00 0.00 0.03 -0.00 0.00 0.00 0.01 -0.02 -0.16 0.05 0.14 0.30 -0.11 -0.22 0.02 0.00 0.01 0.01 -0.03 0.00 0.02 0.06 -0.01 0.20 0.03 0.05 -0.13 0.08 -0.02 0.10 0.08 0.10 -0.06 -0.12 -0.03 -0.12 0.09 -0.09 -0.08 -0.16 -0.02 -0.00 0.01 -0.00 0.00 0.00 0.00 0.01 -0.02 -0.00 0.16 -0.02 -0.48 -0.22 -0.04 0.11 -0.01 0.25 0.32 -0.05 -0.11 0.03 -0.10 -0.16 0.04 -0.13 -0.25 0.02 -0.00 0.03 0.01 0.02 -0.00 0.00 0.02 -0.01 0.00 -0.00 -0.00 -0.00 0.01 0.03 -0.01 0.00 0.04 0.00 0.01 -0.03 -0.02 0.02 -0.03 -0.01 0.01 -0.02 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.02 0.02 -0.01 -0.05 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.09 -0.02 0.01 0.02 0.05 -0.00 -0.15 -0.00 -0.01 -0.02 -0.01 0.00 -0.01 -0.02 -0.01 0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.19 0.09 0.92 -0.04 0.00 0.09 0.01 0.02 0.03 -0.07 -0.14 -0.05 0.01 -0.02 -0.09 0.07 0.10 -0.04 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.01 0.01 0.02 -0.02 -0.12 -0.02 0.01 0.11 0.00 -0.01 -0.01 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.02 0.01 -0.05 -0.15 0.05 0.69 0.15 -0.05 -0.65 0.02 0.06 0.02 -0.01 -0.01 0.03 -0.04 -0.06 0.02 -0.00 0.01 -0.00 0.01 -0.03 0.01 -0.01 0.03 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.01 -0.00 -0.00 0.00 0.00 -0.04 0.01 0.02 0.22 0.00 -0.02 0.01 0.05 0.01 0.02 -0.04 -0.02 -0.08 -0.05 -0.01 -0.07 -0.04 -0.01 0.07 -0.07 0.02 -0.06 -0.20 -0.00 0.02 0.22 -0.03 -0.04 0.01 -0.00 0.01 0.12 -0.01 0.06 0.03 0.01 -0.01 -0.04 0.00 -0.03 0.02 0.02 -0.20 -0.29 0.02 -0.03 0.25 0.05 -0.33 -0.19 -0.10 0.08 -0.06 0.05 0.23 0.33 0.02 0.10 -0.07 0.00 0.09 -0.36 0.04 -0.21 0.15 -0.03 -0.19 0.12 -0.09 -0.00 -0.03 0.01 0.01 0.00 -0.01 -0.00 0.00 -0.01 -0.02 0.02 0.01 0.02 -0.00 -0.02 -0.00 0.01 0.01 -0.00 0.00 0.02 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 -0.01 -0.12 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 -0.01 -0.00 0.04 -0.00 -0.02 -0.00 0.00 0.00 -0.00 0.01 0.02 -0.00 -0.05 0.03 0.24 0.13 -0.62 0.27 -0.19 0.63 0.11 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 0.03 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 0.05 0.00 -0.00 0.01 0.02 0.00 0.01 -0.01 -0.01 -0.01 -0.03 0.00 -0.02 0.00 -0.01 0.01 -0.00 0.00 -0.02 -0.05 -0.00 -0.01 0.04 -0.01 -0.01 -0.03 0.00 0.02 0.03 0.00 -0.12 -0.07 -0.02 -0.00 -0.02 -0.00 -0.01 0.01 0.01 -0.04 -0.07 0.00 -0.07 0.08 -0.01 -0.05 -0.06 -0.01 0.01 0.05 -0.00 0.01 0.02 0.00 0.01 0.05 0.00 -0.16 0.69 -0.10 0.38 -0.23 0.03 0.36 -0.27 0.15 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.00 0.01 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.06 -0.12 -0.04 -0.00 -0.02 -0.01 0.22 0.41 0.11 -0.22 0.32 0.17 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 0.00 -0.01 0.00 -0.01 0.01 -0.00 0.02 -0.01 0.00 0.00 0.00 0.00 -0.06 -0.41 -0.00 0.23 -0.18 -0.23 -0.03 0.00 -0.02 0.03 -0.02 0.01 0.00 0.02 -0.00 -0.01 0.07 -0.01 -0.06 -0.09 -0.00 -0.02 0.06 0.00 0.01 -0.03 0.00 -0.01 0.01 -0.00 -0.01 0.01 -0.01 -0.09 -0.19 0.05 -0.02 -0.23 -0.09 -0.04 0.19 -0.04 0.15 -0.07 -0.04 -0.10 0.00 0.12 0.06 -0.09 -0.15 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.04 -0.01 -0.00 -0.01 -0.02 -0.00 -0.02 0.03 0.02 -0.01 0.06 -0.01 0.02 0.01 0.00 0.04 -0.00 0.01 0.10 -0.02 0.03 -0.03 0.00 -0.01 0.03 -0.05 0.01 -0.14 0.04 -0.03 -0.01 -0.01 -0.00 0.00 0.02 0.00 0.02 -0.02 -0.02 0.20 0.04 0.02 -0.16 0.07 -0.04 0.01 -0.06 0.01 0.05 -0.46 0.11 0.38 0.53 0.03 0.08 -0.46 -0.01 -0.02 0.07 -0.01 0.03 -0.02 0.00 0.03 -0.02 0.02 0.00 0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.02 -0.01 -0.01 -0.02 0.00 0.01 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.04 0.04 -0.04 -0.08 0.02 0.02 0.16 0.30 0.07 0.17 -0.30 -0.16 0.02 0.05 0.00 -0.04 0.01 -0.01 -0.00 0.02 -0.00 0.07 0.07 0.01 -0.02 -0.09 0.01 0.05 -0.03 0.01 -0.07 -0.01 -0.01 0.01 0.00 0.00 -0.04 -0.29 -0.01 -0.21 0.15 0.19 0.26 0.21 0.02 0.01 -0.11 0.00 0.19 0.06 0.04 0.00 -0.19 0.04 0.11 0.16 0.01 0.01 -0.19 -0.01 0.01 -0.05 0.01 -0.02 0.01 -0.00 -0.02 0.01 -0.01 -0.07 -0.15 0.03 -0.03 -0.18 -0.06 -0.03 0.13 -0.03 -0.19 0.16 0.11 0.14 -0.02 -0.12 -0.03 0.10 0.12 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 -0.13 -0.00 0.00 0.00 -0.01 0.00 0.02 -0.01 0.00 0.04 0.00 0.00 -0.01 -0.00 0.00 0.01 -0.03 0.01 0.15 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.03 -0.02 -0.19 -0.01 0.01 0.05 0.01 -0.01 -0.07 -0.29 -0.52 -0.20 0.06 -0.04 -0.33 0.36 0.50 -0.15 0.00 -0.00 -0.01 -0.00 0.01 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.06 0.00 -0.01 0.00 0.00 -0.00 -0.02 0.01 0.01 0.09 0.00 -0.01 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.02 -0.12 0.00 0.02 -0.03 0.01 0.51 -0.07 0.12 -0.22 0.26 -0.07 -0.14 -0.24 -0.01 -0.04 0.11 -0.02 -0.02 0.07 -0.01 -0.01 -0.02 0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.22 0.27 -0.08 0.07 -0.36 0.05 -0.25 -0.04 -0.04 0.06 -0.02 0.05 0.18 0.27 0.01 0.08 -0.01 -0.02 -0.02 0.13 -0.01 0.01 -0.01 -0.01 0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.03 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.01 0.00 -0.01 -0.07 0.00 -0.05 -0.00 -0.01 -0.10 -0.08 -0.01 0.02 0.05 -0.00 0.07 -0.00 0.01 -0.07 0.04 -0.02 -0.02 0.05 -0.01 -0.01 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.32 0.27 0.05 0.74 -0.34 0.19 -0.14 -0.00 -0.03 0.03 -0.04 0.03 0.11 0.18 0.01 0.04 -0.05 -0.01 -0.01 0.04 -0.01 0.04 -0.02 0.01 0.03 -0.03 0.01 0.01 0.00 0.00 0.01 0.02 0.00 0.00 -0.01 -0.00 0.01 -0.01 -0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.03 0.00 0.05 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.06 -0.01 -0.12 0.01 0.00 0.01 -0.02 -0.01 -0.00 0.01 -0.00 0.00 -0.02 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.03 0.67 0.15 -0.15 -0.58 0.16 -0.19 -0.06 0.25 0.03 -0.04 -0.06 -0.03 -0.00 -0.02 -0.06 0.03 0.03 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.04 0.01 0.04 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.01 -0.10 -0.01 -0.09 -0.01 -0.01 -0.00 0.01 -0.00 0.00 -0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.08 0.02 -0.02 -0.07 0.02 -0.02 -0.00 0.03 -0.25 0.28 0.50 0.19 0.08 0.24 0.52 -0.32 -0.30 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.08 0.00 0.01 0.02 -0.01 0.02 -0.01 0.01 0.01 -0.04 -0.08 -0.00 -0.13 -0.01 -0.03 -0.02 0.02 -0.01 -0.00 -0.01 -0.00 -0.06 -0.04 -0.01 0.09 0.01 0.02 0.02 0.03 0.00 0.00 0.01 -0.00 -0.05 0.02 -0.03 0.01 0.00 -0.01 0.47 0.33 0.08 -0.31 0.08 -0.07 0.48 0.27 0.08 0.01 0.08 -0.01 0.02 0.03 0.00 0.01 0.09 -0.00 0.01 -0.07 0.01 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.15 0.11 0.05 0.11 0.14 0.11 -0.04 -0.31 -0.01 0.02 -0.03 0.00 -0.04 0.03 0.04 0.02 -0.04 -0.02 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 -0.04 0.00 -0.02 -0.01 -0.06 0.02 -0.01 -0.02 -0.00 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 0.07 -0.01 0.04 0.03 0.10 -0.05 0.08 0.06 0.01 -0.05 0.02 -0.01 0.08 0.05 0.01 0.00 0.02 -0.00 0.01 0.01 0.00 0.00 0.02 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.21 -0.12 -0.06 -0.16 -0.20 -0.14 0.05 0.42 0.03 0.18 -0.36 -0.03 -0.38 0.28 0.34 0.01 -0.34 -0.06 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 0.03 0.00 0.00 -0.06 -0.00 -0.03 0.01 0.05 -0.01 -0.02 -0.03 -0.00 -0.04 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.01 -0.00 -0.02 -0.01 -0.00 0.03 0.01 0.00 0.01 0.01 0.00 0.00 0.00 -0.00 0.09 -0.01 0.05 -0.02 -0.07 0.03 0.17 0.11 0.03 -0.10 0.03 -0.02 0.16 0.10 0.03 0.00 0.03 -0.00 0.01 0.02 0.00 0.00 0.03 -0.00 0.00 -0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.26 -0.12 -0.07 -0.20 -0.27 -0.18 0.06 0.53 0.05 -0.14 0.27 0.02 0.29 -0.21 -0.26 -0.01 0.25 0.05 0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.13 0.00 -0.02 0.02 0.01 0.00 0.01 -0.02 -0.01 -0.06 -0.26 0.01 0.26 0.00 0.05 -0.08 -0.15 -0.00 -0.01 -0.01 -0.00 0.05 0.03 0.01 -0.05 0.18 -0.03 0.01 0.11 -0.01 -0.01 0.01 -0.00 -0.01 -0.01 -0.00 -0.01 0.01 0.01 -0.18 -0.14 -0.04 -0.37 0.26 -0.11 0.36 0.47 0.04 0.08 0.07 0.05 0.16 0.26 0.01 0.09 0.06 -0.03 -0.01 -0.05 0.01 0.04 -0.02 0.01 0.04 -0.02 0.01 0.02 -0.01 0.00 0.02 0.02 0.01 -0.00 -0.04 -0.01 -0.00 0.00 0.00 -0.01 0.00 -0.00 -0.01 0.00 0.01 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.03 0.01 -0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.07 -0.06 -0.01 0.09 -0.01 0.02 0.01 0.14 -0.01 -0.03 -0.05 -0.00 0.08 -0.03 0.02 -0.05 -0.02 -0.01 0.03 0.01 0.01 0.02 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.55 0.35 0.09 -0.24 0.13 -0.06 -0.52 -0.34 -0.08 -0.02 0.10 -0.03 0.03 0.01 0.01 -0.03 0.11 0.01 0.01 0.09 -0.01 -0.07 0.05 -0.02 -0.07 0.06 -0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.02 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.25 -0.19 0.07 -0.06 0.30 -0.04 -0.01 0.26 -0.02 -0.17 -0.11 -0.03 0.12 -0.11 0.04 -0.14 -0.15 -0.02 -0.06 0.04 -0.02 0.01 0.02 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.33 -0.23 -0.05 0.07 -0.10 0.03 0.40 0.20 0.06 0.15 -0.11 0.19 0.14 0.23 0.01 0.21 -0.14 -0.09 0.02 -0.14 0.02 -0.00 -0.01 0.02 0.01 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 -0.00 -0.01 -0.01 -0.00 0.01 0.00 0.00 -0.01 0.00 -0.00 0.01 0.00 0.00 -0.00 0.01 -0.00 0.04 -0.10 0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.06 -0.05 -0.01 0.03 -0.02 0.01 0.09 0.06 0.01 0.01 -0.01 0.01 -0.01 -0.00 -0.00 0.02 -0.01 -0.01 -0.02 0.58 -0.04 -0.27 0.41 -0.26 -0.33 0.44 0.07 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.03 0.00 -0.01 -0.02 0.00 -0.01 -0.01 -0.00 0.00 0.01 0.00 -0.00 0.01 -0.00 0.01 0.00 0.00 -0.08 -0.12 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.02 -0.01 -0.01 -0.02 0.02 -0.00 -0.02 -0.01 -0.00 0.20 0.51 0.33 0.32 0.27 0.03 0.34 0.43 -0.30 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.02 0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.21 0.07 0.04 -0.08 -0.19 -0.00 -0.05 -0.09 -0.00 -0.12 0.07 -0.03 0.17 0.00 0.04 -0.07 0.06 -0.02 -0.06 0.02 -0.02 -0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.10 0.26 0.00 -0.50 0.36 -0.14 -0.13 0.04 -0.03 0.17 -0.26 0.20 -0.21 -0.15 -0.01 0.22 -0.26 -0.07 -0.01 0.04 -0.01 0.03 0.04 -0.04 0.01 0.04 0.04 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.06 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.00 -0.02 -0.01 0.01 -0.01 0.01 0.00 -0.02 0.00 -0.01 0.00 -0.15 0.06 0.70 -0.47 0.10 -0.04 0.45 -0.10 0.17 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.04 -0.00 0.02 0.00 0.00 0.03 -0.01 0.01 -0.02 -0.02 -0.00 0.01 0.01 0.00 -0.04 -0.02 -0.01 0.01 -0.02 0.01 -0.05 -0.03 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.09 0.05 0.01 0.04 0.01 0.01 0.09 0.07 0.01 -0.08 0.05 -0.08 0.07 0.04 -0.02 -0.09 0.02 0.04 -0.01 -0.34 0.02 0.45 0.34 -0.31 0.29 0.40 0.41 -0.01 -0.03 -0.02 -0.01 -0.02 0.01 -0.01 -0.03 0.01 -0.01 0.02 0.02 -0.01 0.01 0.02 -0.02 0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.01 -0.00 0.00 -0.00 -0.02 -0.03 -0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.04 -0.08 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.00 -0.01 -0.01 -0.00 0.00 -0.00 -0.02 0.00 0.02 0.02 -0.02 0.01 0.02 0.02 0.26 0.51 0.29 0.20 0.37 -0.10 0.11 0.54 -0.25 -0.01 0.02 0.04 -0.01 0.02 0.07 -0.04 0.07 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 -0.05 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.01 0.01 0.00 -0.00 -0.00 0.22 -0.44 0.16 -0.16 0.04 0.68 -0.18 0.45 -0.05 -0.00 -0.02 0.02 0.01 0.02 -0.02 0.03 0.01 0.03 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.01 -0.01 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 -0.03 -0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.00 0.04 -0.06 -0.06 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.02 -0.00 -0.02 -0.02 0.02 -0.02 -0.02 -0.02 -0.04 -0.06 -0.04 -0.01 -0.03 0.02 -0.02 -0.06 0.04 -0.11 0.29 0.32 -0.22 0.19 0.52 -0.38 0.51 0.12 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.04 0.04 0.03 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.56 -0.13 0.08 -0.32 -0.43 0.00 0.34 -0.04 -0.50 -0.00 0.01 -0.04 -0.01 0.01 0.04 0.03 0.04 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 0.01 0.01 0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.01 -0.01 -0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.04 0.03 -0.02 0.02 0.01 0.00 0.00 0.01 -0.00 0.04 0.03 0.01 -0.05 0.02 -0.05 0.05 0.04 0.01 -0.06 0.02 0.02 0.00 0.03 -0.00 -0.03 -0.02 0.02 -0.02 -0.02 -0.03 0.06 -0.03 0.00 -0.00 -0.03 0.04 0.01 0.03 -0.02 -0.05 0.07 0.55 -0.06 -0.11 -0.38 -0.52 -0.45 0.14 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.04 0.02 -0.03 -0.01 -0.01 -0.00 -0.00 -0.01 0.00 -0.03 -0.02 -0.00 0.04 -0.01 0.04 -0.04 -0.03 -0.01 0.05 -0.02 -0.02 -0.00 -0.02 0.00 0.02 0.01 -0.01 0.02 0.02 0.02 0.03 -0.04 -0.01 0.01 -0.03 0.05 -0.01 0.02 0.01 0.15 -0.60 0.27 0.65 0.02 0.17 -0.19 0.19 0.04 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.03 -0.07 -0.00 -0.00 0.02 -0.00 -0.04 0.04 -0.01 0.04 0.02 0.01 -0.06 -0.02 -0.01 0.09 0.03 0.02 -0.02 0.06 -0.00 -0.02 -0.01 -0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 -0.09 -0.08 -0.01 0.01 -0.06 0.01 -0.23 -0.18 -0.03 0.33 -0.07 0.34 -0.33 -0.28 -0.10 0.47 -0.19 -0.16 -0.00 -0.14 0.02 0.15 0.10 -0.09 0.12 0.11 0.13 0.02 -0.00 0.00 -0.00 -0.01 0.00 0.01 0.00 -0.01 -0.03 0.10 0.07 -0.11 -0.02 -0.09 -0.08 -0.10 0.02 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.03 0.01 -0.05 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.33 -0.34 -0.09 0.29 -0.11 0.64 -0.20 0.42 0.20 -0.01 0.03 -0.06 -0.04 0.00 0.01 0.05 0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.02 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.07 0.10 -0.02 0.09 0.02 0.02 0.09 -0.03 0.02 -0.06 -0.08 -0.01 -0.01 0.06 -0.01 -0.11 -0.07 -0.02 -0.00 0.01 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.32 0.18 0.06 0.22 -0.04 0.05 0.41 0.26 0.06 0.24 -0.03 0.25 -0.31 -0.31 -0.06 0.33 -0.09 -0.12 -0.00 0.08 -0.02 -0.09 -0.07 0.06 -0.07 -0.08 -0.09 -0.00 0.01 0.00 -0.00 0.01 -0.01 0.00 -0.00 -0.00 0.01 -0.02 -0.02 0.02 -0.00 -0.01 0.02 -0.00 -0.01 0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.02 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.19 0.17 -0.06 -0.16 0.37 -0.06 0.04 -0.27 0.03 0.08 -0.13 0.03 0.27 -0.28 0.08 -0.02 0.17 -0.02 0.02 -0.02 0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.20 0.02 -0.49 0.07 -0.10 -0.33 -0.01 -0.07 0.07 0.05 0.06 -0.13 -0.15 -0.01 0.09 0.05 -0.04 -0.01 0.04 -0.00 0.01 -0.02 0.01 0.01 -0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.23 -0.12 -0.04 -0.17 -0.17 -0.02 0.11 0.15 0.01 0.31 0.22 0.05 0.22 0.02 0.04 -0.27 -0.15 -0.04 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.43 -0.29 -0.07 -0.16 0.22 -0.05 0.31 0.23 0.04 0.09 0.04 0.08 -0.10 -0.09 -0.01 0.11 0.03 -0.04 0.01 -0.03 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.04 -0.04 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.48 0.04 -0.45 -0.27 0.27 -0.08 0.25 0.12 0.58 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.04 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.50 -0.06 -0.10 0.07 0.32 0.51 0.28 0.24 -0.47 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.04 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.12 -0.22 0.57 0.48 -0.30 -0.28 -0.35 -0.02 -0.24 0.10 0.03 0.01 -0.01 -0.07 0.03 -0.03 0.01 -0.10 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.03 0.01 0.03 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.02 0.04 -0.10 -0.08 0.05 0.05 0.06 0.00 0.04 0.60 0.20 0.06 -0.04 -0.40 0.15 -0.19 0.03 -0.58 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.02 -0.01 -0.09 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.52 -0.05 0.46 -0.00 0.00 -0.02 0.30 0.14 0.63 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.07 -0.05 0.02 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.03 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.18 -0.02 0.19 -0.63 0.65 -0.19 -0.09 -0.06 -0.24 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.06 -0.01 -0.08 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.13 -0.26 0.65 -0.54 0.34 0.29 0.01 -0.00 -0.02 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.02 -0.01 -0.09 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.00 -0.01 0.09 0.39 0.59 -0.33 -0.29 0.54 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.09 -0.03 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.02 -0.03 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.83 0.08 0.17 0.03 0.18 0.29 0.16 0.15 -0.30 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.07 -0.02 -0.06 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.65 0.23 0.06 -0.01 0.02 -0.02 0.22 -0.05 0.68 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.07 0.02 -0.05 -0.01 -0.03 0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.06 -0.09 0.24 0.20 -0.12 -0.13 0.67 0.03 0.47 0.12 0.04 0.02 0.04 0.36 -0.14 -0.05 0.00 -0.12 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.03 -0.01 0.02 -0.02 -0.07 0.04 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.03 0.04 -0.11 -0.09 0.06 0.06 -0.32 -0.02 -0.22 0.25 0.08 0.04 0.08 0.76 -0.29 -0.10 0.01 -0.26 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.05 -0.07 0.02 0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.54 0.81 -0.19 -0.03 -0.05 -0.00 -0.03 0.05 -0.01 -0.00 0.00 0.00 -0.03 0.03 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.03 -0.07 -0.00 -0.01 0.03 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.04 0.06 -0.01 0.41 0.82 0.01 0.20 -0.32 0.07 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.02 -0.03 -0.00 0.04 -0.07 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.02 0.01 0.18 0.34 0.01 -0.48 0.76 -0.17 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.02 0.00 0.00 0.00 0.01 0.01 0.01 0.01 -0.02 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 16 16 15 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 16 15 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.97207 31.97207 30.97376 15.99491 15.99491 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 278.02003 0.99998 -0.00541 0.0033 0.00533 0.99973 0.02279 -0.00342 -0.02277 0.99973 asymmetric 1 0.03894 0.00890 0.00815 0.81142 0.18553 0.16977 627522.8 26.61 44.39 57.09 74.58 79.74 106.65 156.21 165.56 187.13 228.30 228.80 263.15 270.28 304.01 344.61 355.26 389.86 412.42 454.80 490.66 518.77 586.78 622.76 626.87 652.76 723.98 782.92 811.16 847.35 920.76 1007.12 1018.15 1048.82 1135.39 1140.33 1175.81 1223.82 1283.15 1365.88 1401.86 1410.03 1437.96 1456.71 1474.37 1508.32 1518.78 1537.97 1651.88 1680.58 1684.79 1707.74 1715.56 1716.36 1787.45 1872.93 1891.31 1965.83 2036.26 2051.29 2099.61 2113.92 2115.57 2117.51 2122.00 2129.52 2133.31 2133.43 2133.80 2135.38 2164.17 2317.31 2343.47 4339.77 4372.48 4380.79 4383.62 4407.65 4469.64 4499.21 4500.35 4502.35 4502.96 4540.09 4540.22 4589.25 4596.03 4623.22 0.239011 0.258250 0.259194 0.188679 -1753.625550 -1753.606311 -1753.605367 -1753.675882 162.054 67.673 148.411 0.000 0.000 0.000 0.889 2.981 42.766 0.889 2.981 33.797 160.277 61.712 71.848 1 0.593 1.986 6.789 2 0.594 1.984 5.774 3 0.594 1.981 5.275 4 0.596 1.977 4.746 5 0.596 1.975 4.614 6 0.599 1.966 4.041 7 0.606 1.942 3.294 8 0.608 1.937 3.182 9 0.612 1.923 2.945 10 0.621 1.893 2.566 11 0.621 1.892 2.561 12 0.630 1.863 2.299 13 0.633 1.857 2.249 14 0.643 1.824 2.032 15 0.657 1.780 1.806 16 0.661 1.768 1.752 17 0.675 1.727 1.590 18 0.684 1.699 1.494 19 0.703 1.643 1.330 20 0.721 1.593 1.207 21 0.735 1.554 1.120 22 0.772 1.453 0.934 23 0.794 1.399 0.849 24 0.796 1.392 0.840 25 0.812 1.353 0.785 26 0.859 1.243 0.650 27 0.899 1.152 0.556 28 0.920 1.110 0.516 29 0.946 1.055 0.469 0.163562e-86 -86.786317 -199.832879 0.141553e+24 23.150920 53.306964 0.143102e+09 8.155645 18.779067 0.100000e+01 0.000000 0.000000 0.182208e+09 8.260568 19.020661 0.542884e+07 6.734707 15.507236 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1611 -0.7764 -1.1716 1.4147 -97.6528 -98.2930 -127.8157 -9.4911 5.2022 4.8673 10.2677 9.6275 -19.8952 -9.4911 5.2022 4.8673 -47.7721 9.2756 -11.7575 -29.0502 -52.2564 -0.0543 -5.5626 2.3715 -6.9815 -29.9544 -6042.5939 -1243.2189 -646.4779 -244.6330 158.2749 -53.5885 29.0675 51.5513 10.4803 -1094.6651 -1267.6606 -325.8099 57.9290 19.6947 -8.0315 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1753.8645612 4.942E-9 1.394E-5 0.2390108 0.2582497 -1753.6063114 -1753.6053672 -1753.675882 7.5900678,5.0524023,-12.6424701,7.864739,3.2572652,-6.9317845 C01 [X(C10H15O3P1S2)] 0.0416662 -0.2203245 0.509428 -0.7158914 -0.0959146 -0.0994649 0.0870637 0.111401 -0.0094821 -0.1524499 -0.0480772 -0.178805 -0.6402793 0.0119039 -0.0740415 -0.019066 -0.7493068 -0.3293316 0.1075122 -0.3411944 -1.129213 3.2962558 -0.2745135 0.3166882 0.3754016 2.9006062 0.3581434 -0.3626448 0.4068851 3.3535796 -2.9489348 0.1287749 0.2153332 0.0025382 -0.6440654 -0.0663282 0.319081 -0.072919 -1.1100842 -1.4176796 0.4753628 -0.6483679 0.387973 -1.3471532 0.3426852 -0.6232921 0.3567256 -1.373145 -1.0631357 -0.4182437 0.1975976 -0.6357728 -1.9880699 0.1897962 0.3491187 0.1602669 -1.0144164 -0.2848246 -0.1878612 -0.023175 -0.3137736 0.3780746 -0.1168583 -0.0128907 -0.0961112 -0.0575187 1.8162557 -0.0990044 0.023322 0.033866 0.244592 0.004832 0.4709183 -0.033976 0.0375958 1.2201836 0.0330116 0.2974712 0.0912005 -0.3621902 0.0538922 0.3183925 0.043944 0.0062515 -0.1439886 0.0802406 0.0554056 0.0308913 -0.1294311 0.0143815 0.00962 -0.0030025 -0.1208267 -0.1776224 0.0834116 0.0309098 -0.077091 -0.0443335 -0.0305713 0.0214049 0.0531414 -0.1183724 -0.3153232 -0.0708995 -0.0008572 0.1470076 0.0131523 0.0205268 -0.0489498 -0.0406339 -0.1717701 -0.0015552 0.1089244 -0.0320174 0.0883554 -0.0253846 0.0383158 -0.0374007 0.0402396 0.0984207 -0.0060378 0.1720692 -0.0338443 0.1248852 0.2306588 0.007635 -0.031127 0.025874 0.0583697 0.389998 -0.1445798 0.0793392 -0.4204293 0.9468733 -0.4265411 0.065901 -0.1644522 0.4122673 0.6507748 0.4173674 -0.2277946 0.2546339 0.5796918 -0.1660268 -0.3538353 -0.4431383 0.5518494 0.0697008 -0.0741881 -0.0322936 -0.0880727 0.0148428 0.0000912 -0.0336102 0.0073518 0.1722183 0.060849 0.0721195 -0.0467139 0.0847643 0.0045349 0.0332694 -0.0410681 0.0231841 0.1765196 0.0756423 -0.0828696 -0.0086824 -0.072498 -0.0000886 -0.0002398 -0.0233506 -0.003555 0.1729836 -0.0228451 0.0884952 0.1045377 0.0523192 0.0054158 0.0266302 0.1177789 -0.0049279 0.0131085 -0.0346268 -0.1719818 -0.022307 -0.0544309 -0.0567938 0.0021158 -0.0341327 -0.0264188 0.1085789 0.0838984 0.0548432 -0.0744042 0.0414254 0.0060993 -0.0221173 -0.0900264 0.0313871 -0.0898601 -0.0686492 -0.0145027 -0.0495027 -0.0396027 0.0622912 0.0002301 -0.0474444 0.0042015 0.1259905 0.109055 -0.00959 -0.0274562 -0.1104003 -0.0786209 0.0493422 -0.0162151 0.0829068 -0.0475137 0.0553028 0.0381617 0.0729388 -0.0659093 -0.104542 -0.0711124 0.0818702 -0.0609253 0.0323763 0.1013159 0.0184719 0.0301162 0.0673809 -0.0203935 0.018808 0.0601185 -0.0951837 -0.0476238 -0.0403011 -0.0726864 0.0954848 0.0351262 -0.0156792 0.0819488 0.060591 0.0582711 0.0537551 -0.0231624 0.0251295 -0.1157932 -0.0041193 0.0394304 0.0149951 -0.1164618 0.0376554 0.0291034 -0.1214478 -0.026621 0.0153417 0.0700618 0.0540055 0.0415463 -0.0153972 0.087958 0.0558536 0.0713063 0.0039586 0.0422562 -0.0337882 -0.1104434 0.0000734 0.0480461 -0.0300205 0.0853212 0.0257665 -0.06879 -0.0600262 -0.0399401 0.0848263 -0.0606498 0.0099433 0.0445433 -0.0849938 312.0226901|3.7863965|265.5804506|22.0017712|-1.887727|202.3333485 0.000018453 -0.000035145 0.000006421 0.000002768 -0.000006842 -0.000013055 -0.000023966 0.000024781 0.000031669 0.000024555 -0.000015152 -0.000020816 0.000006132 0.000022202 -0.000007540 0.000003998 -0.000020518 0.000014001 -0.000001134 0.000012940 -0.000001219 0.000002861 0.000013515 0.000004841 -0.000065523 0.000009193 -0.000018171 0.000014419 -0.000009957 0.000003205 -0.000003148 -0.000000889 0.000001436 0.000018670 -0.000013371 0.000004795 0.000007117 -0.000013885 0.000005225 0.000019407 0.000055595 -0.000003504 0.000000771 -0.000024455 0.000005321 0.000000053 0.000011961 -0.000017654 -0.000007374 0.000003178 0.000000837 -0.000001971 -0.000003292 -0.000000896 0.000001028 -0.000003160 -0.000002146 -0.000005173 0.000003271 0.000000695 -0.000001193 0.000004933 -0.000002244 -0.000003992 0.000003203 -0.000003395 -0.000004497 -0.000008847 -0.000002695 -0.000001104 -0.000011036 0.000002397 -0.000001722 -0.000013376 -0.000003674 0.000001493 0.000003709 0.000000182 -0.000001185 0.000003103 0.000002694 0.000001478 0.000001557 0.000002668 0.000001001 0.000001872 0.000005217 -0.000001255 0.000003503 0.000002659 -0.000000965 0.000001409 0.000002747 263.2089609999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;4;5;6;3;1;2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0S0P0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.5584,.1643,-.4737;2.273,-1.0448,-1.6406;2.4345,-.0692,.0349;1.1949,-.2061,1.071;3.6607,-.4513,.9929;2.5814,1.5223,-.0542;-2.0736,1.195,.0555;-.1494,-.1336,.6702;-2.8348,.005,-.0229;-.727,1.1025,.4092;-.884,-1.3036,.593;-2.2322,-1.2286,.249;-2.6842,2.5426,-.227;-5.1695,-1.5524,-.4536;3.9499,-1.8304,1.3484;3.4926,2.1631,-.9877;-.1206,1.9975,.4818;-.4114,-2.2564,.7973;-2.7975,-2.1486,.1929;-3.5112,2.7579,.4584;-1.9433,3.3366,-.1208;-3.0882,2.5918,-1.2441;-6.2241,-1.484,-.7268;-5.0897,-1.9935,.541;-4.653,-2.17,-1.1898;4.1866,-2.409,.4536;3.1003,-2.2697,1.8749;4.8156,-1.7876,2.0066;4.5182,1.84,-.7993;3.3969,3.231,-.8008;3.2016,1.9341,-2.0142; Gaussian 16 19-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C10H15O3PS2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 263.2089609999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;4;5;6;3;1;2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0S0P0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.5584,.1643,-.4737;2.273,-1.0448,-1.6406;2.4345,-.0692,.0349;1.1949,-.2061,1.071;3.6607,-.4513,.9929;2.5814,1.5223,-.0542;-2.0736,1.195,.0555;-.1494,-.1336,.6702;-2.8348,.005,-.0229;-.727,1.1025,.4092;-.884,-1.3036,.593;-2.2322,-1.2286,.249;-2.6842,2.5426,-.227;-5.1695,-1.5524,-.4536;3.9499,-1.8304,1.3484;3.4926,2.1631,-.9877;-.1206,1.9975,.4818;-.4114,-2.2564,.7973;-2.7974,-2.1486,.1929;-3.5112,2.7579,.4584;-1.9433,3.3366,-.1208;-3.0882,2.5918,-1.2441;-6.2241,-1.484,-.7268;-5.0897,-1.9935,.541;-4.653,-2.17,-1.1898;4.1866,-2.409,.4536;3.1003,-2.2697,1.8749;4.8156,-1.7876,2.0066;4.5182,1.84,-.7993;3.3969,3.231,-.8008;3.2016,1.9341,-2.0141; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Fenthion CONF4 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 32 31 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 482 A 466 A 466 738 482 73 73 1520.8065140175 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0307517179 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.035015 0.000000 7.015251 1.945526 0.000000 5.968554 3.036137 1.621333 0.000000 8.371589 3.035386 1.602311 2.479176 0.000000 7.279878 3.033446 1.600785 2.485094 2.481219 0.000000 2.741705 5.175528 4.682023 3.698276 6.039110 4.667714 0.000000 4.564741 3.469560 2.661590 1.404602 3.836876 3.274710 2.417790 0.000000 1.788650 5.459713 5.270150 4.180894 6.590292 5.624802 1.414888 2.776934 0.000000 4.042179 4.220450 3.392350 2.417466 4.691150 3.366946 1.395293 1.389148 2.415386 0.000000 4.098005 3.875886 3.584328 2.398883 4.641183 4.518095 2.819038 1.383630 2.428457 2.418152 0.000000 2.805985 4.888871 4.813321 3.669636 5.990331 5.552478 2.436528 2.390545 1.399582 2.779432 1.393431 0.000000 3.038049 6.280177 5.752468 4.928228 7.121023 5.366271 1.506161 3.793720 2.550228 2.511805 4.325026 3.827874 0.000000 1.822286 7.553583 7.762632 6.681457 9.015357 8.347976 4.170388 5.336410 2.839261 5.246717 4.418431 3.037419 4.795467 0.000000 8.926983 3.516187 2.669030 3.210240 1.453294 3.883433 6.863510 4.488155 7.161182 5.599827 4.920906 6.307939 8.100425 9.299912 0.000000 8.311373 3.493505 2.673725 3.889852 3.284247 1.453443 5.745265 4.613873 6.754633 4.569638 5.802714 6.768096 6.235031 9.440459 4.649183 0.000000 4.895699 4.414668 3.316561 2.633184 4.533869 2.795294 2.154015 2.139634 3.404703 1.083566 3.390026 3.862773 2.715061 6.242425 5.654509 3.904124 0.000000 4.967151 3.823293 3.669353 2.618912 4.458564 4.894936 3.901968 2.142660 3.414606 3.395911 1.083029 2.161551 5.407840 4.969857 4.416640 6.161178 4.275489 0.000000 2.982440 5.503565 5.632212 4.525821 6.725210 6.516774 3.423890 3.361606 2.164731 3.860458 2.129660 1.081234 4.711319 2.529830 6.853002 7.716865 4.943632 2.463737 0.000000 2.948211 7.233438 6.597200 5.595345 7.875307 6.237692 2.161365 4.439305 2.875320 3.239516 4.838951 4.191843 1.095515 4.707403 8.804169 7.176256 3.474904 5.904755 4.965239 0.000000 4.126416 6.267610 5.548748 4.880507 6.855127 4.875273 2.152777 3.985757 3.450262 2.598369 4.812781 4.589289 1.091241 5.866991 7.974131 5.628258 2.340602 5.871219 5.560225 1.768892 0.000000 2.940765 6.490265 6.262303 5.615378 7.733798 5.890942 2.160878 4.441732 2.871769 3.244446 4.838093 4.190164 1.095468 4.704360 8.707013 6.599711 3.484016 5.902313 4.961979 1.762138 1.768441 0.000000 2.356957 8.557302 8.806358 7.739877 10.086235 9.328753 5.001575 6.377847 3.768196 6.180426 5.503686 4.117295 5.384564 1.091538 10.389263 10.381884 7.129781 6.058566 3.609612 5.172757 6.475400 5.168516 0.000000 2.442964 7.737499 7.782840 6.555299 8.896757 8.459363 4.415861 5.280431 3.065394 5.351239 4.262245 2.972489 5.191594 1.091014 9.077110 9.657715 6.373701 4.692669 2.323751 5.007405 6.224854 5.312090 1.775892 0.000000 2.443532 7.031270 7.493054 6.570086 8.765624 8.201177 4.419062 5.281049 3.065626 5.355324 4.258475 2.969281 5.197283 1.090965 8.976010 9.228692 6.380089 4.684790 2.314188 5.320181 6.229673 5.012664 1.775720 1.793791 0.000000 9.162776 3.147798 2.952906 3.766156 2.097648 4.276648 7.234432 4.901505 7.440063 6.039521 5.191553 6.529634 8.496392 9.438880 1.091511 4.843887 6.161971 4.613361 6.993723 9.271050 8.421215 8.989543 10.518089 9.286002 8.994234 0.000000 8.372379 3.813619 2.944645 2.921530 2.097225 4.285999 6.487212 4.071212 6.633427 5.307404 4.295555 5.671317 7.812607 8.621287 1.091764 5.291313 5.524868 3.673414 6.134151 8.425877 7.800731 8.465216 9.712407 8.302575 8.337696 1.794266 0.000000 9.891081 4.507620 3.536948 4.060282 2.036417 4.493766 7.756502 5.401150 8.115497 6.451724 5.892192 7.285143 8.943497 10.286371 1.088298 5.130698 6.404528 5.385518 7.834415 9.612165 8.744448 9.602882 11.377056 10.015256 10.000885 1.787058 1.786552 0.000000 9.235745 3.751132 2.946705 4.327695 3.032757 2.099398 6.678180 5.276451 7.618208 5.432919 6.403477 7.488895 7.259153 10.270290 4.290434 1.091629 4.815013 6.605387 8.391209 8.178969 6.667106 7.656335 11.245012 10.430947 10.017199 4.442304 5.104050 4.595773 0.000000 8.532232 4.500113 3.537842 4.490685 4.104440 2.035251 5.899541 5.104967 7.060232 4.795980 6.389940 7.257916 6.146774 9.817549 5.526584 1.088341 3.941999 6.867974 8.264258 7.037862 5.384303 6.531546 10.714461 10.055801 9.701752 5.831547 6.124123 5.922880 1.786653 0.000000 8.107036 3.142575 2.966569 4.257411 3.865671 2.096625 5.714697 4.765569 6.642707 4.690259 5.828585 6.682178 6.181187 9.201448 5.102780 1.091216 4.155850 6.206376 7.584781 7.201014 5.658775 6.370803 10.108643 9.523768 8.900529 5.091409 5.727717 5.711579 1.793872 1.786716 0.000000 C10H15O3PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 263.2089609999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;4;5;6;3;1;2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0S0P0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.5656,.1632,.2248;-2.2301,-.7005,1.8258;-2.4437,-.0311,.0116;-1.2458,-.3696,-1.0272;-3.7095,-.5533,-.8206;-2.569,1.5538,-.1755;2.0745,1.1293,-.3897;.1134,-.252,-.693;2.8245,-.0419,-.13;.7145,1.0002,-.6739;.8371,-1.4032,-.4371;2.1981,-1.2931,-.1593;2.7106,2.4944,-.3702;5.1559,-1.541,.4855;-4.0276,-1.968,-.9175;-3.437,2.3645,.6622;.116,1.8794,-.8814;.3463,-2.3685,-.454;2.7545,-2.199,.0378;3.5136,2.5714,-1.1114;1.9753,3.2706,-.5882;3.1532,2.714,.6076;6.2208,-1.4446,.7051;5.0336,-2.1483,-.4127;4.6606,-2.0107,1.3365;-4.2369,-2.3764,.0728;-3.2036,-2.5078,-1.3881;-4.917,-2.0258,-1.5421;-4.4725,2.0317,.5698;-3.3362,3.3812,.2872;-3.1101,2.3138,1.7021; 0.8114205 0.1855318 0.1697687 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 466 RedAO= T EigKep= 1.59D-06 NBF= 466 NBsUse= 465 1.00D-06 EigRej= 7.51D-07 NBFU= 465 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 477 477 477 477 477 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1753.86456116038 -1753.86456116037 0.000000000013 -1753.86456116 2 1.749582023043e+03 -7.186068504468e+03 2.161845201913e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415103721 LenY= 1414870915 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT320.100S 2024-09-19T10:43:27.000 -88.85430 -88.81473 -77.21153 -19.17521 -19.16747 -19.16742 -10.24213 -10.22698 -10.22697 -10.21183 -10.19472 -10.19276 -10.18263 -10.18015 -10.17935 -10.16438 -7.94024 -7.90271 -6.69178 -5.90421 -5.90010 -5.89436 -5.86714 -5.85931 -5.85927 -4.85415 -4.85375 -4.85204 -1.11175 -1.05987 -1.04907 -0.87636 -0.80617 -0.78243 -0.76671 -0.73657 -0.71378 -0.70527 -0.69463 -0.66297 -0.61312 -0.60822 -0.56657 -0.54100 -0.53008 -0.49678 -0.49258 -0.48111 -0.46821 -0.46425 -0.45531 -0.45271 -0.44704 -0.43258 -0.42108 -0.41927 -0.40972 -0.40865 -0.39238 -0.38271 -0.36810 -0.36216 -0.35997 -0.34800 -0.34189 -0.33345 -0.32753 -0.31989 -0.28892 -0.26165 -0.25583 -0.25426 -0.21509 -0.02153 -0.01821 -0.00202 0.00470 0.01277 0.01843 0.02055 0.02354 0.02679 0.03385 0.03635 0.04408 0.04517 0.04887 0.05291 0.05550 0.05675 0.06227 0.06667 0.07115 0.07233 0.08055 0.08096 0.08258 0.08726 0.08840 0.09324 0.09686 0.10074 0.10308 0.10880 0.11052 0.11245 0.11588 0.12642 0.12876 0.13320 0.13418 0.14084 0.14245 0.14420 0.14833 0.15279 0.15682 0.16187 0.16823 0.17444 0.17570 0.17946 0.18334 0.18889 0.19099 0.19248 0.19701 0.20012 0.20194 0.20873 0.21276 0.21628 0.21757 0.22273 0.22744 0.23062 0.23280 0.23735 0.24057 0.24513 0.24826 0.25361 0.25822 0.26387 0.26596 0.27498 0.27941 0.28098 0.28635 0.29024 0.29436 0.29828 0.30228 0.30667 0.31315 0.31804 0.32311 0.32528 0.32976 0.33422 0.34488 0.34964 0.35910 0.36300 0.36677 0.37060 0.37531 0.37894 0.38350 0.39047 0.39465 0.40094 0.40361 0.41534 0.42139 0.43476 0.44320 0.44831 0.46095 0.46698 0.47025 0.48788 0.50314 0.51217 0.52072 0.52969 0.53692 0.55081 0.55314 0.55832 0.56333 0.56944 0.59000 0.59994 0.60225 0.60727 0.61356 0.61575 0.62082 0.62989 0.64404 0.65143 0.65960 0.66151 0.66361 0.66557 0.67317 0.68270 0.68978 0.69511 0.70057 0.71156 0.71741 0.72220 0.72870 0.73577 0.74103 0.74396 0.76510 0.77091 0.79148 0.79716 0.80799 0.82803 0.83720 0.84060 0.84593 0.85053 0.86696 0.87171 0.87536 0.89446 0.90503 0.91452 0.91942 0.92354 0.93478 0.93950 0.94866 0.96140 0.97461 0.98478 0.99396 1.00835 1.01602 1.02068 1.02424 1.04642 1.05032 1.06079 1.07009 1.07534 1.08758 1.09605 1.11057 1.11224 1.12521 1.13289 1.15975 1.17441 1.17828 1.19093 1.19546 1.23627 1.25704 1.26805 1.28120 1.29829 1.32896 1.33861 1.35650 1.37543 1.41055 1.42875 1.44346 1.44613 1.44926 1.46045 1.46867 1.47960 1.48870 1.52028 1.53092 1.54427 1.54463 1.55189 1.55346 1.56656 1.57544 1.57786 1.58509 1.59066 1.59212 1.60936 1.62803 1.64288 1.64782 1.65702 1.66438 1.67054 1.67629 1.69038 1.69520 1.69724 1.70377 1.71316 1.73897 1.75646 1.76296 1.77571 1.78246 1.78714 1.79867 1.80857 1.81628 1.83217 1.87079 1.87984 1.88948 1.89175 1.90283 1.93102 1.95240 1.96561 1.97121 1.98030 1.99167 2.00074 2.01458 2.02145 2.03540 2.03940 2.06602 2.08308 2.10974 2.12298 2.12677 2.13884 2.16731 2.17713 2.18177 2.19613 2.19958 2.23561 2.25017 2.29475 2.31051 2.36467 2.39315 2.41338 2.43377 2.44230 2.45953 2.47025 2.48113 2.49194 2.49777 2.50048 2.50980 2.53068 2.53407 2.53781 2.55022 2.56954 2.58277 2.58909 2.60088 2.62083 2.63649 2.64636 2.68587 2.69251 2.69476 2.72369 2.74709 2.76520 2.76956 2.77987 2.79940 2.81156 2.82030 2.82927 2.87150 2.87962 2.89773 2.90521 2.92300 2.94174 2.95205 2.96361 2.98799 2.99106 3.02296 3.03498 3.03960 3.07294 3.08746 3.09638 3.11675 3.17185 3.17304 3.23313 3.24388 3.27449 3.30818 3.37200 3.40873 3.42043 3.45256 3.56394 3.62931 3.67379 3.74338 3.74669 3.78112 3.78505 3.79394 3.80467 3.81131 3.81845 3.88784 3.99267 4.00773 4.08108 4.14208 4.18077 4.33799 4.84428 5.00774 5.02890 5.05022 5.09050 5.10255 5.16718 5.43322 5.48742 5.63945 7.23678 7.96861 7.99127 13.95860 13.98248 14.00537 17.32343 17.37240 17.38673 17.48990 17.53012 17.54119 23.55161 23.90134 23.90670 23.91033 23.91319 23.92543 23.98633 24.04344 24.09551 24.18073 49.87708 49.88084 49.91911 163.35065 189.16246 189.17104 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 S S P O O O C C C C C C C C C C H H H H H H H H H H H H H H H -0.604192 -0.223169 0.195792 -0.166204 -0.162461 -0.221485 0.262855 -0.782893 0.033198 0.311273 -0.035657 0.224327 -0.385676 -0.517641 -0.361717 -0.379224 0.167335 0.167282 0.173762 0.183723 0.162063 0.181850 0.204344 0.201481 0.202464 0.198602 0.193890 0.187469 0.198914 0.189079 0.200617 -0.00000 -0.1611 -0.7764 -1.1716 1.4147 -97.6528 -98.2930 -127.8157 -9.4911 5.2022 4.8673 10.2677 9.6275 -19.8952 -9.4911 5.2022 4.8673 -47.7721 9.2756 -11.7575 -29.0502 -52.2564 -0.0543 -5.5626 2.3715 -6.9815 -29.9544 -6042.5939 -1243.2189 -646.4779 -244.6330 158.2749 -53.5885 29.0675 51.5513 10.4803 -1094.6651 -1267.6606 -325.8099 57.9290 19.6947 -8.0315 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES25 ALCAMI 2024-09-19T00:00:00.000 0 Wavefunction Fenthion CONF4 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1753.8645612 RMSD=1.984e-09 Dipole=0.0416664,-0.2203245,0.5094281 Quadrupole=7.5900676,5.0524024,-12.6424699,7.864739,3.2572654,-6.9317847 PG=C01 [X(C10H15O3P1S2)] 0 -4.5584279327 0.1642917264 -0.4736612763 0 2.2729573454 -1.0447785698 -1.6406085324 0 2.4344670377 -0.0692348543 0.0348920119 0 1.1948841845 -0.2061283088 1.0709502913 0 3.660674952 -0.4512840881 0.9929391792 0 2.5813520775 1.5223063536 -0.0541771113 0 -2.0735828436 1.1950444381 0.0555262965 0 -0.1493841826 -0.1336131789 0.6702107305 0 -2.8348428789 0.0049879221 -0.0229442079 0 -0.7270275901 1.1024758911 0.4091691948 0 -0.8840199478 -1.3035623751 0.5930024421 0 -2.2322327696 -1.228604775 0.248976607 0 -2.6842004292 2.5425678324 -0.2270484189 0 -5.1694875636 -1.5523709137 -0.4536065818 0 3.9499356896 -1.8304333738 1.348381 0 3.4926174234 2.1631324354 -0.9876829638 0 -0.1206062774 1.9975144007 0.4817955563 0 -0.4114432277 -2.2563842081 0.7973369997 0 -2.7974500964 -2.1486323301 0.1928860889 0 -3.5112245829 2.7578565118 0.4583970948 0 -1.9432582724 3.3366245621 -0.1208171822 0 -3.0881630265 2.591802716 -1.2441229303 0 -6.2240694931 -1.4839822756 -0.7267994105 0 -5.0897293286 -1.9935218325 0.5410472461 0 -4.6530332913 -2.170027606 -1.1897993712 0 4.1865605934 -2.4090038926 0.453584282 0 3.1003471142 -2.2696746371 1.8748922886 0 4.8155822137 -1.7875987475 2.0065701423 0 4.518180178 1.8400393077 -0.7993037371 0 3.3968922246 3.2310241786 -0.8007858464 0 3.2016406166 1.934112572 -2.0141500111 Gaussian 16 19-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C10H15O3PS2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 263.2089609999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;4;5;6;3;1;2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0S0P0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.5584,.1643,-.4737;2.273,-1.0448,-1.6406;2.4345,-.0692,.0349;1.1949,-.2061,1.071;3.6607,-.4513,.9929;2.5814,1.5223,-.0542;-2.0736,1.195,.0555;-.1494,-.1336,.6702;-2.8348,.005,-.0229;-.727,1.1025,.4092;-.884,-1.3036,.593;-2.2322,-1.2286,.249;-2.6842,2.5426,-.227;-5.1695,-1.5524,-.4536;3.9499,-1.8304,1.3484;3.4926,2.1631,-.9877;-.1206,1.9975,.4818;-.4114,-2.2564,.7973;-2.7974,-2.1486,.1929;-3.5112,2.7579,.4584;-1.9433,3.3366,-.1208;-3.0882,2.5918,-1.2441;-6.2241,-1.484,-.7268;-5.0897,-1.9935,.541;-4.653,-2.17,-1.1898;4.1866,-2.409,.4536;3.1003,-2.2697,1.8749;4.8156,-1.7876,2.0066;4.5182,1.84,-.7993;3.3969,3.231,-.8008;3.2016,1.9341,-2.0141; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Fenthion CONF4 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 32 31 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 482 A 466 A 466 738 482 73 73 1520.8065140175 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0307517179 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.035015 0.000000 7.015251 1.945526 0.000000 5.968554 3.036137 1.621333 0.000000 8.371589 3.035386 1.602311 2.479176 0.000000 7.279878 3.033446 1.600785 2.485094 2.481219 0.000000 2.741705 5.175528 4.682023 3.698276 6.039110 4.667714 0.000000 4.564741 3.469560 2.661590 1.404602 3.836876 3.274710 2.417790 0.000000 1.788650 5.459713 5.270150 4.180894 6.590292 5.624802 1.414888 2.776934 0.000000 4.042179 4.220450 3.392350 2.417466 4.691150 3.366946 1.395293 1.389148 2.415386 0.000000 4.098005 3.875886 3.584328 2.398883 4.641183 4.518095 2.819038 1.383630 2.428457 2.418152 0.000000 2.805985 4.888871 4.813321 3.669636 5.990331 5.552478 2.436528 2.390545 1.399582 2.779432 1.393431 0.000000 3.038049 6.280177 5.752468 4.928228 7.121023 5.366271 1.506161 3.793720 2.550228 2.511805 4.325026 3.827874 0.000000 1.822286 7.553583 7.762632 6.681457 9.015357 8.347976 4.170388 5.336410 2.839261 5.246717 4.418431 3.037419 4.795467 0.000000 8.926983 3.516187 2.669030 3.210240 1.453294 3.883433 6.863510 4.488155 7.161182 5.599827 4.920906 6.307939 8.100425 9.299912 0.000000 8.311373 3.493505 2.673725 3.889852 3.284247 1.453443 5.745265 4.613873 6.754633 4.569638 5.802714 6.768096 6.235031 9.440459 4.649183 0.000000 4.895699 4.414668 3.316561 2.633184 4.533869 2.795294 2.154015 2.139634 3.404703 1.083566 3.390026 3.862773 2.715061 6.242425 5.654509 3.904124 0.000000 4.967151 3.823293 3.669353 2.618912 4.458564 4.894936 3.901968 2.142660 3.414606 3.395911 1.083029 2.161551 5.407840 4.969857 4.416640 6.161178 4.275489 0.000000 2.982440 5.503565 5.632212 4.525821 6.725210 6.516774 3.423890 3.361606 2.164731 3.860458 2.129660 1.081234 4.711319 2.529830 6.853002 7.716865 4.943632 2.463737 0.000000 2.948211 7.233438 6.597200 5.595345 7.875307 6.237692 2.161365 4.439305 2.875320 3.239516 4.838951 4.191843 1.095515 4.707403 8.804169 7.176256 3.474904 5.904755 4.965239 0.000000 4.126416 6.267610 5.548748 4.880507 6.855127 4.875273 2.152777 3.985757 3.450262 2.598369 4.812781 4.589289 1.091241 5.866991 7.974131 5.628258 2.340602 5.871219 5.560225 1.768892 0.000000 2.940765 6.490265 6.262303 5.615378 7.733798 5.890942 2.160878 4.441732 2.871769 3.244446 4.838093 4.190164 1.095468 4.704360 8.707013 6.599711 3.484016 5.902313 4.961979 1.762138 1.768441 0.000000 2.356957 8.557302 8.806358 7.739877 10.086235 9.328753 5.001575 6.377847 3.768196 6.180426 5.503686 4.117295 5.384564 1.091538 10.389263 10.381884 7.129781 6.058566 3.609612 5.172757 6.475400 5.168516 0.000000 2.442964 7.737499 7.782840 6.555299 8.896757 8.459363 4.415861 5.280431 3.065394 5.351239 4.262245 2.972489 5.191594 1.091014 9.077110 9.657715 6.373701 4.692669 2.323751 5.007405 6.224854 5.312090 1.775892 0.000000 2.443532 7.031270 7.493054 6.570086 8.765624 8.201177 4.419062 5.281049 3.065626 5.355324 4.258475 2.969281 5.197283 1.090965 8.976010 9.228692 6.380089 4.684790 2.314188 5.320181 6.229673 5.012664 1.775720 1.793791 0.000000 9.162776 3.147798 2.952906 3.766156 2.097648 4.276648 7.234432 4.901505 7.440063 6.039521 5.191553 6.529634 8.496392 9.438880 1.091511 4.843887 6.161971 4.613361 6.993723 9.271050 8.421215 8.989543 10.518089 9.286002 8.994234 0.000000 8.372379 3.813619 2.944645 2.921530 2.097225 4.285999 6.487212 4.071212 6.633427 5.307404 4.295555 5.671317 7.812607 8.621287 1.091764 5.291313 5.524868 3.673414 6.134151 8.425877 7.800731 8.465216 9.712407 8.302575 8.337696 1.794266 0.000000 9.891081 4.507620 3.536948 4.060282 2.036417 4.493766 7.756502 5.401150 8.115497 6.451724 5.892192 7.285143 8.943497 10.286371 1.088298 5.130698 6.404528 5.385518 7.834415 9.612165 8.744448 9.602882 11.377056 10.015256 10.000885 1.787058 1.786552 0.000000 9.235745 3.751132 2.946705 4.327695 3.032757 2.099398 6.678180 5.276451 7.618208 5.432919 6.403477 7.488895 7.259153 10.270290 4.290434 1.091629 4.815013 6.605387 8.391209 8.178969 6.667106 7.656335 11.245012 10.430947 10.017199 4.442304 5.104050 4.595773 0.000000 8.532232 4.500113 3.537842 4.490685 4.104440 2.035251 5.899541 5.104967 7.060232 4.795980 6.389940 7.257916 6.146774 9.817549 5.526584 1.088341 3.941999 6.867974 8.264258 7.037862 5.384303 6.531546 10.714461 10.055801 9.701752 5.831547 6.124123 5.922880 1.786653 0.000000 8.107036 3.142575 2.966569 4.257411 3.865671 2.096625 5.714697 4.765569 6.642707 4.690259 5.828585 6.682178 6.181187 9.201448 5.102780 1.091216 4.155850 6.206376 7.584781 7.201014 5.658775 6.370803 10.108643 9.523768 8.900529 5.091409 5.727717 5.711579 1.793872 1.786716 0.000000 C10H15O3PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 263.2089609999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;4;5;6;3;1;2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0S0P0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.5656,.1632,.2248;-2.2301,-.7005,1.8258;-2.4437,-.0311,.0116;-1.2458,-.3696,-1.0272;-3.7095,-.5533,-.8206;-2.569,1.5538,-.1755;2.0745,1.1293,-.3897;.1134,-.252,-.693;2.8245,-.0419,-.13;.7145,1.0002,-.6739;.8371,-1.4032,-.4371;2.1981,-1.2931,-.1593;2.7106,2.4944,-.3702;5.1559,-1.541,.4855;-4.0276,-1.968,-.9175;-3.437,2.3645,.6622;.116,1.8794,-.8814;.3463,-2.3685,-.454;2.7545,-2.199,.0378;3.5136,2.5714,-1.1114;1.9753,3.2706,-.5882;3.1532,2.714,.6076;6.2208,-1.4446,.7051;5.0336,-2.1483,-.4127;4.6606,-2.0107,1.3365;-4.2369,-2.3764,.0728;-3.2036,-2.5078,-1.3881;-4.917,-2.0258,-1.5421;-4.4725,2.0317,.5698;-3.3362,3.3812,.2872;-3.1101,2.3138,1.7021; 0.8114205 0.1855318 0.1697687 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 466 RedAO= T EigKep= 1.59D-06 NBF= 466 NBsUse= 465 1.00D-06 EigRej= 7.51D-07 NBFU= 465 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 477 477 477 477 477 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1753.86456116038 -1753.86456116040 -0.000000000018 -1753.86456116 2 1.749582023043e+03 -7.186068504468e+03 2.161845201913e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415103721 LenY= 1414870915 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.5266 273.90 0.0388 0.000 70 75 0.15717 72 75 0.11362 73 74 0.65288 73 75 -0.17341 -1753.69821125 2 Singlet-A 4.8641 254.90 0.3678 0.000 73 74 0.18460 73 75 0.66573 3 Singlet-A 5.0512 245.45 0.0109 0.000 73 76 0.48048 73 77 0.49862 4 Singlet-A 5.2751 235.04 0.0121 0.000 73 76 0.46715 73 77 -0.43325 73 78 0.16167 73 79 -0.13969 73 81 0.12993 5 Singlet-A 5.4942 225.66 0.0212 0.000 73 76 -0.16973 73 78 0.61513 73 79 -0.22860 73 81 -0.12102 6 Singlet-A 5.6592 219.08 0.0119 0.000 70 74 -0.13432 71 74 0.20673 71 75 0.13685 72 74 0.45622 72 75 0.40802 72 76 0.10904 7 Singlet-A 5.6761 218.43 0.0126 0.000 71 74 0.53405 71 75 0.32361 71 76 0.12167 72 74 -0.16394 72 75 -0.15225 73 81 -0.12632 8 Singlet-A 5.7167 216.88 0.0557 0.000 70 74 0.20678 71 74 -0.15501 71 75 0.23509 72 74 -0.39188 72 75 0.44900 9 Singlet-A 5.7279 216.46 0.0014 0.000 71 74 0.13516 73 77 0.19497 73 79 -0.24757 73 81 0.54978 73 83 -0.12544 73 89 0.13310 10 Singlet-A 5.7673 214.98 0.0122 0.000 70 74 -0.15381 71 74 -0.33655 71 75 0.53098 72 74 0.13476 72 75 -0.19259 PT8059.300S 2024-09-19T11:00:27.000 -88.85430 -88.81473 -77.21153 -19.17521 -19.16747 -19.16742 -10.24213 -10.22698 -10.22697 -10.21183 -10.19472 -10.19276 -10.18263 -10.18015 -10.17935 -10.16438 -7.94024 -7.90271 -6.69178 -5.90421 -5.90010 -5.89436 -5.86714 -5.85931 -5.85927 -4.85415 -4.85375 -4.85204 -1.11175 -1.05987 -1.04907 -0.87636 -0.80617 -0.78243 -0.76671 -0.73657 -0.71378 -0.70527 -0.69463 -0.66297 -0.61312 -0.60822 -0.56657 -0.54100 -0.53008 -0.49678 -0.49258 -0.48111 -0.46821 -0.46425 -0.45531 -0.45271 -0.44704 -0.43258 -0.42108 -0.41927 -0.40972 -0.40865 -0.39238 -0.38271 -0.36810 -0.36216 -0.35997 -0.34800 -0.34189 -0.33345 -0.32753 -0.31989 -0.28892 -0.26165 -0.25583 -0.25426 -0.21509 -0.02153 -0.01821 -0.00202 0.00470 0.01277 0.01843 0.02055 0.02354 0.02679 0.03385 0.03635 0.04408 0.04517 0.04887 0.05291 0.05550 0.05675 0.06227 0.06667 0.07115 0.07233 0.08055 0.08096 0.08258 0.08726 0.08840 0.09324 0.09686 0.10074 0.10308 0.10880 0.11052 0.11245 0.11588 0.12642 0.12876 0.13320 0.13418 0.14084 0.14245 0.14420 0.14833 0.15279 0.15682 0.16187 0.16823 0.17444 0.17570 0.17946 0.18334 0.18889 0.19099 0.19248 0.19701 0.20012 0.20194 0.20873 0.21276 0.21628 0.21757 0.22273 0.22744 0.23062 0.23280 0.23735 0.24057 0.24513 0.24826 0.25361 0.25822 0.26387 0.26596 0.27498 0.27941 0.28098 0.28635 0.29024 0.29436 0.29828 0.30228 0.30667 0.31315 0.31804 0.32311 0.32528 0.32976 0.33422 0.34488 0.34964 0.35910 0.36300 0.36677 0.37060 0.37531 0.37894 0.38350 0.39047 0.39465 0.40094 0.40361 0.41534 0.42139 0.43476 0.44320 0.44831 0.46095 0.46698 0.47025 0.48788 0.50314 0.51217 0.52072 0.52969 0.53692 0.55081 0.55314 0.55832 0.56333 0.56944 0.59000 0.59994 0.60225 0.60727 0.61356 0.61575 0.62082 0.62989 0.64404 0.65143 0.65960 0.66151 0.66361 0.66557 0.67317 0.68270 0.68978 0.69511 0.70057 0.71156 0.71741 0.72220 0.72870 0.73577 0.74103 0.74396 0.76510 0.77091 0.79148 0.79716 0.80799 0.82803 0.83720 0.84060 0.84593 0.85053 0.86696 0.87171 0.87536 0.89446 0.90503 0.91452 0.91942 0.92354 0.93478 0.93950 0.94866 0.96140 0.97461 0.98478 0.99396 1.00835 1.01602 1.02068 1.02424 1.04642 1.05032 1.06079 1.07009 1.07534 1.08758 1.09605 1.11057 1.11224 1.12521 1.13289 1.15975 1.17441 1.17828 1.19093 1.19546 1.23627 1.25704 1.26805 1.28120 1.29829 1.32896 1.33861 1.35650 1.37543 1.41055 1.42875 1.44346 1.44613 1.44926 1.46045 1.46867 1.47960 1.48870 1.52028 1.53092 1.54427 1.54463 1.55189 1.55346 1.56656 1.57544 1.57786 1.58509 1.59066 1.59212 1.60936 1.62803 1.64288 1.64782 1.65702 1.66438 1.67054 1.67629 1.69038 1.69520 1.69724 1.70377 1.71316 1.73897 1.75646 1.76296 1.77571 1.78246 1.78714 1.79867 1.80857 1.81628 1.83217 1.87079 1.87984 1.88948 1.89175 1.90283 1.93102 1.95240 1.96561 1.97121 1.98030 1.99167 2.00074 2.01458 2.02145 2.03540 2.03940 2.06602 2.08308 2.10974 2.12298 2.12677 2.13884 2.16731 2.17713 2.18177 2.19613 2.19958 2.23561 2.25017 2.29475 2.31051 2.36467 2.39315 2.41338 2.43377 2.44230 2.45953 2.47025 2.48113 2.49194 2.49777 2.50048 2.50980 2.53068 2.53407 2.53781 2.55022 2.56954 2.58277 2.58909 2.60088 2.62083 2.63649 2.64636 2.68587 2.69251 2.69476 2.72369 2.74709 2.76520 2.76956 2.77987 2.79940 2.81156 2.82030 2.82927 2.87150 2.87962 2.89773 2.90521 2.92300 2.94174 2.95205 2.96361 2.98799 2.99106 3.02296 3.03498 3.03960 3.07294 3.08746 3.09638 3.11675 3.17185 3.17304 3.23313 3.24388 3.27449 3.30818 3.37200 3.40873 3.42043 3.45256 3.56394 3.62931 3.67379 3.74338 3.74669 3.78112 3.78505 3.79394 3.80467 3.81131 3.81845 3.88784 3.99267 4.00773 4.08108 4.14208 4.18077 4.33799 4.84428 5.00774 5.02890 5.05022 5.09050 5.10255 5.16718 5.43322 5.48742 5.63945 7.23678 7.96861 7.99127 13.95860 13.98248 14.00537 17.32343 17.37240 17.38673 17.48990 17.53012 17.54119 23.55161 23.90134 23.90670 23.91033 23.91319 23.92543 23.98633 24.04344 24.09551 24.18073 49.87708 49.88084 49.91911 163.35065 189.16246 189.17104 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 S S P O O O C C C C C C C C C C H H H H H H H H H H H H H H H -0.604192 -0.223169 0.195792 -0.166204 -0.162461 -0.221485 0.262855 -0.782893 0.033198 0.311273 -0.035657 0.224327 -0.385676 -0.517641 -0.361717 -0.379224 0.167335 0.167282 0.173762 0.183723 0.162063 0.181850 0.204344 0.201481 0.202464 0.198602 0.193890 0.187469 0.198914 0.189079 0.200617 -0.00000 -0.1611 -0.7764 -1.1716 1.4147 -97.6528 -98.2930 -127.8157 -9.4911 5.2022 4.8673 10.2677 9.6275 -19.8952 -9.4911 5.2022 4.8673 -47.7721 9.2756 -11.7575 -29.0502 -52.2564 -0.0543 -5.5626 2.3715 -6.9815 -29.9544 -6042.5939 -1243.2189 -646.4779 -244.6330 158.2749 -53.5885 29.0675 51.5513 10.4803 -1094.6651 -1267.6606 -325.8099 57.9290 19.6947 -8.0315 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES25 ALCAMI 2024-09-19T00:00:00.000 0 Electronic spectrum Fenthion CONF4 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1753.8645612 RMSD=1.998e-09 PG=C01 [X(C10H15O3P1S2)] 0 -4.5584279327 0.1642917264 -0.4736612763 0 2.2729573454 -1.0447785698 -1.6406085324 0 2.4344670377 -0.0692348543 0.0348920119 0 1.1948841845 -0.2061283088 1.0709502913 0 3.660674952 -0.4512840881 0.9929391792 0 2.5813520775 1.5223063536 -0.0541771113 0 -2.0735828436 1.1950444381 0.0555262965 0 -0.1493841826 -0.1336131789 0.6702107305 0 -2.8348428789 0.0049879221 -0.0229442079 0 -0.7270275901 1.1024758911 0.4091691948 0 -0.8840199478 -1.3035623751 0.5930024421 0 -2.2322327696 -1.228604775 0.248976607 0 -2.6842004292 2.5425678324 -0.2270484189 0 -5.1694875636 -1.5523709137 -0.4536065818 0 3.9499356896 -1.8304333738 1.348381 0 3.4926174234 2.1631324354 -0.9876829638 0 -0.1206062774 1.9975144007 0.4817955563 0 -0.4114432277 -2.2563842081 0.7973369997 0 -2.7974500964 -2.1486323301 0.1928860889 0 -3.5112245829 2.7578565118 0.4583970948 0 -1.9432582724 3.3366245621 -0.1208171822 0 -3.0881630265 2.591802716 -1.2441229303 0 -6.2240694931 -1.4839822756 -0.7267994105 0 -5.0897293286 -1.9935218325 0.5410472461 0 -4.6530332913 -2.170027606 -1.1897993712 0 4.1865605934 -2.4090038926 0.453584282 0 3.1003471142 -2.2696746371 1.8748922886 0 4.8155822137 -1.7875987475 2.0065701423 0 4.518180178 1.8400393077 -0.7993037371 0 3.3968922246 3.2310241786 -0.8007858464 0 3.2016406166 1.934112572 -2.0141500111 Gaussian 16 19-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C10H15O3PS2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 263.2089609999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;4;5;6;3;1;2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0S0P0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.5584,.1643,-.4737;2.273,-1.0448,-1.6406;2.4345,-.0692,.0349;1.1949,-.2061,1.071;3.6607,-.4513,.9929;2.5814,1.5223,-.0542;-2.0736,1.195,.0555;-.1494,-.1336,.6702;-2.8348,.005,-.0229;-.727,1.1025,.4092;-.884,-1.3036,.593;-2.2322,-1.2286,.249;-2.6842,2.5426,-.227;-5.1695,-1.5524,-.4536;3.9499,-1.8304,1.3484;3.4926,2.1631,-.9877;-.1206,1.9975,.4818;-.4114,-2.2564,.7973;-2.7974,-2.1486,.1929;-3.5112,2.7579,.4584;-1.9433,3.3366,-.1208;-3.0882,2.5918,-1.2441;-6.2241,-1.484,-.7268;-5.0897,-1.9935,.541;-4.653,-2.17,-1.1898;4.1866,-2.409,.4536;3.1003,-2.2697,1.8749;4.8156,-1.7876,2.0066;4.5182,1.84,-.7993;3.3969,3.231,-.8008;3.2016,1.9341,-2.0141; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Fenthion CONF4 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 32 31 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 879 A 783 A 783 1135 879 73 73 1520.8065140175 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0307517179 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.035015 0.000000 7.015251 1.945526 0.000000 5.968554 3.036137 1.621333 0.000000 8.371589 3.035386 1.602311 2.479176 0.000000 7.279878 3.033446 1.600785 2.485094 2.481219 0.000000 2.741705 5.175528 4.682023 3.698276 6.039110 4.667714 0.000000 4.564741 3.469560 2.661590 1.404602 3.836876 3.274710 2.417790 0.000000 1.788650 5.459713 5.270150 4.180894 6.590292 5.624802 1.414888 2.776934 0.000000 4.042179 4.220450 3.392350 2.417466 4.691150 3.366946 1.395293 1.389148 2.415386 0.000000 4.098005 3.875886 3.584328 2.398883 4.641183 4.518095 2.819038 1.383630 2.428457 2.418152 0.000000 2.805985 4.888871 4.813321 3.669636 5.990331 5.552478 2.436528 2.390545 1.399582 2.779432 1.393431 0.000000 3.038049 6.280177 5.752468 4.928228 7.121023 5.366271 1.506161 3.793720 2.550228 2.511805 4.325026 3.827874 0.000000 1.822286 7.553583 7.762632 6.681457 9.015357 8.347976 4.170388 5.336410 2.839261 5.246717 4.418431 3.037419 4.795467 0.000000 8.926983 3.516187 2.669030 3.210240 1.453294 3.883433 6.863510 4.488155 7.161182 5.599827 4.920906 6.307939 8.100425 9.299912 0.000000 8.311373 3.493505 2.673725 3.889852 3.284247 1.453443 5.745265 4.613873 6.754633 4.569638 5.802714 6.768096 6.235031 9.440459 4.649183 0.000000 4.895699 4.414668 3.316561 2.633184 4.533869 2.795294 2.154015 2.139634 3.404703 1.083566 3.390026 3.862773 2.715061 6.242425 5.654509 3.904124 0.000000 4.967151 3.823293 3.669353 2.618912 4.458564 4.894936 3.901968 2.142660 3.414606 3.395911 1.083029 2.161551 5.407840 4.969857 4.416640 6.161178 4.275489 0.000000 2.982440 5.503565 5.632212 4.525821 6.725210 6.516774 3.423890 3.361606 2.164731 3.860458 2.129660 1.081234 4.711319 2.529830 6.853002 7.716865 4.943632 2.463737 0.000000 2.948211 7.233438 6.597200 5.595345 7.875307 6.237692 2.161365 4.439305 2.875320 3.239516 4.838951 4.191843 1.095515 4.707403 8.804169 7.176256 3.474904 5.904755 4.965239 0.000000 4.126416 6.267610 5.548748 4.880507 6.855127 4.875273 2.152777 3.985757 3.450262 2.598369 4.812781 4.589289 1.091241 5.866991 7.974131 5.628258 2.340602 5.871219 5.560225 1.768892 0.000000 2.940765 6.490265 6.262303 5.615378 7.733798 5.890942 2.160878 4.441732 2.871769 3.244446 4.838093 4.190164 1.095468 4.704360 8.707013 6.599711 3.484016 5.902313 4.961979 1.762138 1.768441 0.000000 2.356957 8.557302 8.806358 7.739877 10.086235 9.328753 5.001575 6.377847 3.768196 6.180426 5.503686 4.117295 5.384564 1.091538 10.389263 10.381884 7.129781 6.058566 3.609612 5.172757 6.475400 5.168516 0.000000 2.442964 7.737499 7.782840 6.555299 8.896757 8.459363 4.415861 5.280431 3.065394 5.351239 4.262245 2.972489 5.191594 1.091014 9.077110 9.657715 6.373701 4.692669 2.323751 5.007405 6.224854 5.312090 1.775892 0.000000 2.443532 7.031270 7.493054 6.570086 8.765624 8.201177 4.419062 5.281049 3.065626 5.355324 4.258475 2.969281 5.197283 1.090965 8.976010 9.228692 6.380089 4.684790 2.314188 5.320181 6.229673 5.012664 1.775720 1.793791 0.000000 9.162776 3.147798 2.952906 3.766156 2.097648 4.276648 7.234432 4.901505 7.440063 6.039521 5.191553 6.529634 8.496392 9.438880 1.091511 4.843887 6.161971 4.613361 6.993723 9.271050 8.421215 8.989543 10.518089 9.286002 8.994234 0.000000 8.372379 3.813619 2.944645 2.921530 2.097225 4.285999 6.487212 4.071212 6.633427 5.307404 4.295555 5.671317 7.812607 8.621287 1.091764 5.291313 5.524868 3.673414 6.134151 8.425877 7.800731 8.465216 9.712407 8.302575 8.337696 1.794266 0.000000 9.891081 4.507620 3.536948 4.060282 2.036417 4.493766 7.756502 5.401150 8.115497 6.451724 5.892192 7.285143 8.943497 10.286371 1.088298 5.130698 6.404528 5.385518 7.834415 9.612165 8.744448 9.602882 11.377056 10.015256 10.000885 1.787058 1.786552 0.000000 9.235745 3.751132 2.946705 4.327695 3.032757 2.099398 6.678180 5.276451 7.618208 5.432919 6.403477 7.488895 7.259153 10.270290 4.290434 1.091629 4.815013 6.605387 8.391209 8.178969 6.667106 7.656335 11.245012 10.430947 10.017199 4.442304 5.104050 4.595773 0.000000 8.532232 4.500113 3.537842 4.490685 4.104440 2.035251 5.899541 5.104967 7.060232 4.795980 6.389940 7.257916 6.146774 9.817549 5.526584 1.088341 3.941999 6.867974 8.264258 7.037862 5.384303 6.531546 10.714461 10.055801 9.701752 5.831547 6.124123 5.922880 1.786653 0.000000 8.107036 3.142575 2.966569 4.257411 3.865671 2.096625 5.714697 4.765569 6.642707 4.690259 5.828585 6.682178 6.181187 9.201448 5.102780 1.091216 4.155850 6.206376 7.584781 7.201014 5.658775 6.370803 10.108643 9.523768 8.900529 5.091409 5.727717 5.711579 1.793872 1.786716 0.000000 C10H15O3PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 263.2089609999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;4;5;6;3;1;2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0S0P0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.5656,.1632,.2248;-2.2301,-.7005,1.8258;-2.4437,-.0311,.0116;-1.2458,-.3696,-1.0272;-3.7095,-.5533,-.8206;-2.569,1.5538,-.1755;2.0745,1.1293,-.3897;.1134,-.252,-.693;2.8245,-.0419,-.13;.7145,1.0002,-.6739;.8371,-1.4032,-.4371;2.1981,-1.2931,-.1593;2.7106,2.4944,-.3702;5.1559,-1.541,.4855;-4.0276,-1.968,-.9175;-3.437,2.3645,.6622;.116,1.8794,-.8814;.3463,-2.3685,-.454;2.7545,-2.199,.0378;3.5136,2.5714,-1.1114;1.9753,3.2706,-.5882;3.1532,2.714,.6076;6.2208,-1.4446,.7051;5.0336,-2.1483,-.4127;4.6606,-2.0107,1.3365;-4.2369,-2.3764,.0728;-3.2036,-2.5078,-1.3881;-4.917,-2.0258,-1.5421;-4.4725,2.0317,.5698;-3.3362,3.3812,.2872;-3.1101,2.3138,1.7021; 0.8114205 0.1855318 0.1697687 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 783 RedAO= T EigKep= 1.07D-06 NBF= 783 NBsUse= 781 1.00D-06 EigRej= 9.65D-07 NBFU= 781 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 867 867 867 867 867 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1753.86882470207 -1753.95211853211 -0.083293830040 -1753.94988617625 0.002232355863 -1753.95440925627 -0.004523080017 -1753.95445529788 -0.000046041614 -1753.95445880359 -0.000003505705 -1753.95445943515 -0.000000631562 -1753.95445949091 -0.000000055759 -1753.95445949441 -0.000000003500 -1753.95445949522 -0.000000000814 -1753.95445949527 -0.000000000051 -1753.95445949517 0.000000000106 -1753.95445950 12 1.749248347401e+03 -7.186430344874e+03 2.162450819628e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414017149 LenY= 1413243629 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT7901.300S 2024-09-19T11:17:00.000 -88.85308 -88.81103 -77.19549 -19.17315 -19.16520 -19.16518 -10.23966 -10.22411 -10.22409 -10.20948 -10.19315 -10.19021 -10.18073 -10.17789 -10.17720 -10.16280 -7.93777 -7.89851 -6.67180 -5.90140 -5.89770 -5.89265 -5.86195 -5.85574 -5.85570 -4.83464 -4.83417 -4.83230 -1.10348 -1.05372 -1.04281 -0.87340 -0.80223 -0.78009 -0.75994 -0.73303 -0.70729 -0.70178 -0.69290 -0.65972 -0.60933 -0.60581 -0.56356 -0.53709 -0.52536 -0.49426 -0.48994 -0.47853 -0.46658 -0.46228 -0.45361 -0.45087 -0.44529 -0.43161 -0.42018 -0.41748 -0.40812 -0.40565 -0.39116 -0.38074 -0.36584 -0.36113 -0.35815 -0.34601 -0.34009 -0.33187 -0.32577 -0.31848 -0.28796 -0.26079 -0.25443 -0.25303 -0.21404 -0.02160 -0.01803 -0.00240 0.00343 0.01175 0.01804 0.02102 0.02273 0.02603 0.03279 0.03520 0.04237 0.04341 0.04742 0.05155 0.05277 0.05553 0.06072 0.06487 0.06937 0.07053 0.07890 0.07992 0.08191 0.08530 0.08691 0.09090 0.09464 0.09742 0.10142 0.10709 0.10805 0.11010 0.11444 0.12351 0.12628 0.13060 0.13149 0.13634 0.13908 0.14127 0.14431 0.14838 0.15369 0.15742 0.16321 0.16898 0.16936 0.17471 0.17564 0.18166 0.18520 0.18618 0.19088 0.19321 0.19443 0.20078 0.20719 0.20816 0.21086 0.21536 0.21684 0.22232 0.22486 0.22787 0.23061 0.23547 0.23957 0.24076 0.24788 0.25057 0.25304 0.25881 0.26444 0.26811 0.27062 0.27587 0.27706 0.27933 0.28432 0.28729 0.28842 0.28961 0.29408 0.29753 0.30331 0.30609 0.30800 0.31277 0.31904 0.32175 0.32501 0.33054 0.33157 0.33888 0.34246 0.34494 0.34902 0.35128 0.35406 0.36155 0.36261 0.37256 0.37759 0.37981 0.38258 0.38648 0.38805 0.40209 0.40397 0.41149 0.41839 0.42589 0.43359 0.43630 0.43635 0.44131 0.44659 0.44973 0.45169 0.45699 0.46274 0.46833 0.46955 0.47477 0.48219 0.49141 0.49795 0.49986 0.50323 0.51087 0.51218 0.51872 0.52523 0.52684 0.53409 0.53802 0.54069 0.54785 0.55086 0.55775 0.57162 0.57383 0.58022 0.58298 0.58763 0.58855 0.59442 0.60150 0.60352 0.61114 0.61886 0.62442 0.62866 0.63548 0.63889 0.64466 0.65303 0.65598 0.66135 0.66478 0.67152 0.67276 0.67856 0.68607 0.69248 0.69722 0.70065 0.70839 0.71546 0.71724 0.72479 0.73406 0.74122 0.74706 0.75152 0.75599 0.76303 0.76724 0.77553 0.77914 0.78568 0.79263 0.79902 0.80128 0.80889 0.81614 0.81949 0.83538 0.84015 0.84400 0.84673 0.84962 0.85560 0.86153 0.87501 0.88103 0.88189 0.89102 0.89445 0.90518 0.91513 0.93011 0.93308 0.93780 0.95064 0.95444 0.95733 0.96483 0.97007 0.98134 0.98460 0.99023 0.99485 0.99911 1.00876 1.01907 1.01983 1.02661 1.03466 1.04224 1.05657 1.06494 1.06863 1.07347 1.07734 1.08536 1.09067 1.09612 1.10597 1.11049 1.11677 1.11795 1.12306 1.12630 1.13116 1.13709 1.14112 1.15023 1.15596 1.16169 1.16870 1.17125 1.17202 1.18067 1.18606 1.19557 1.19956 1.20575 1.21350 1.21710 1.22039 1.22770 1.23194 1.23574 1.24053 1.24791 1.25173 1.25599 1.26781 1.26991 1.27890 1.28562 1.29403 1.30187 1.30987 1.31224 1.32542 1.32882 1.33329 1.34005 1.34862 1.35197 1.35595 1.36060 1.36532 1.37765 1.38175 1.38465 1.39025 1.39319 1.39471 1.40535 1.41536 1.42012 1.42858 1.43088 1.44117 1.44911 1.45878 1.46684 1.47130 1.47652 1.48947 1.49453 1.50765 1.51389 1.52154 1.53090 1.53956 1.54450 1.55875 1.56490 1.57355 1.58149 1.58821 1.59874 1.60581 1.62930 1.63551 1.66182 1.66782 1.67958 1.69129 1.69659 1.71957 1.72538 1.73703 1.74330 1.75411 1.77141 1.77933 1.80108 1.80522 1.81272 1.83712 1.83845 1.84913 1.85701 1.86060 1.86616 1.87799 1.89155 1.89975 1.90197 1.91183 1.92945 1.93550 1.93656 1.95230 1.95919 1.97165 1.97794 1.98080 1.99661 2.00982 2.02046 2.03743 2.04440 2.04957 2.06336 2.07147 2.07382 2.08266 2.08856 2.09193 2.10066 2.10834 2.11325 2.12737 2.13395 2.13685 2.16401 2.17825 2.18451 2.19501 2.21930 2.22815 2.24217 2.26015 2.27127 2.27592 2.29036 2.29433 2.31163 2.32031 2.33706 2.35053 2.36516 2.39069 2.40637 2.42688 2.43834 2.45001 2.45043 2.46913 2.47223 2.50592 2.52292 2.53209 2.57502 2.59081 2.64353 2.66455 2.69007 2.70039 2.72968 2.74194 2.75133 2.75978 2.77094 2.78843 2.79580 2.80053 2.80928 2.81033 2.83156 2.83794 2.86332 2.87099 2.88442 2.89806 2.90849 2.91558 2.92592 2.93219 2.93485 2.94258 2.94840 2.95633 2.95802 2.96496 2.98112 2.98644 3.00496 3.02926 3.03373 3.04747 3.06175 3.07643 3.07798 3.09806 3.10577 3.12862 3.13380 3.14154 3.14925 3.15673 3.17483 3.20395 3.22765 3.25204 3.25413 3.26255 3.26946 3.29395 3.30598 3.30683 3.31286 3.32012 3.33064 3.33796 3.34502 3.35003 3.35938 3.36787 3.37217 3.38987 3.41424 3.42188 3.44205 3.46452 3.49588 3.50385 3.51536 3.52629 3.52680 3.53701 3.54007 3.55014 3.56155 3.57430 3.58283 3.59203 3.59827 3.60662 3.61373 3.61922 3.63231 3.64422 3.68429 3.70330 3.71505 3.72589 3.74541 3.74970 3.76184 3.78465 3.79440 3.80145 3.80848 3.85277 3.85835 3.87665 3.89237 3.90657 3.92593 3.95548 3.96087 4.01971 4.05430 4.07786 4.14479 4.14485 4.16510 4.17055 4.19335 4.22702 4.23146 4.24087 4.25412 4.26161 4.26728 4.26795 4.27149 4.28083 4.28939 4.30032 4.31021 4.32016 4.32424 4.33674 4.35838 4.36201 4.37789 4.38050 4.40014 4.40774 4.41519 4.42737 4.44327 4.44599 4.45211 4.46444 4.46686 4.46917 4.47442 4.48736 4.48831 4.48970 4.50007 4.52305 4.54602 4.56373 4.59771 4.61172 4.63967 4.71588 4.72185 4.72682 4.74214 4.74464 4.75860 4.76938 4.78864 4.84644 4.84945 4.86318 4.87005 4.89335 4.96020 5.01286 5.03104 5.05128 5.07646 5.08080 5.11185 5.11837 5.14669 5.16782 5.19439 5.20955 5.23734 5.24995 5.26086 5.28449 5.29599 5.36463 5.39452 5.41426 5.42190 5.43198 5.47443 5.48070 5.53631 5.54781 5.58028 5.60739 5.61120 5.61908 5.66405 5.67381 5.68273 5.74255 5.75786 5.77121 5.78265 5.79946 5.80298 5.81997 5.82990 5.83918 5.86501 5.90621 5.93101 5.94159 5.97315 6.11813 6.28051 6.32426 6.34453 6.36608 6.42833 6.61718 6.68523 7.11061 7.14465 7.14957 7.16202 7.18740 7.19393 7.20398 7.26485 7.27055 7.28133 7.32675 7.32854 7.33264 7.34181 7.34311 7.35341 7.37535 7.42535 7.44351 7.48630 7.52995 7.54555 7.57708 7.62420 7.63968 7.66423 7.76476 7.78448 7.86596 7.86931 7.88371 7.91826 7.92558 7.93107 7.93711 7.94323 7.94431 8.01650 8.08104 8.09856 8.11372 8.11743 8.13891 8.16196 8.25928 8.28942 8.29907 8.34150 8.46440 8.56855 8.60952 8.68910 9.38117 14.23960 14.25107 14.30259 14.37617 14.39289 14.40017 14.41523 14.42794 14.43808 14.47668 14.48484 14.59099 14.68002 14.78339 14.79260 14.88474 14.89981 15.00797 17.49131 17.52090 17.52702 17.77366 17.96055 18.00714 23.97267 24.17428 24.25782 24.26556 24.44178 24.92307 24.97098 25.34072 25.40502 25.78516 50.13709 50.14385 50.21991 164.37775 189.33458 189.67560 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 S S P O O O C C C C C C C C C C H H H H H H H H H H H H H H H -0.475127 -0.650233 1.009978 -0.759552 -0.572651 -0.527333 0.673901 0.478229 0.674371 -0.355715 -0.034569 -0.783228 -0.674098 -0.447678 -0.092380 -0.115687 0.158649 0.157617 0.159074 0.195035 0.145770 0.193422 0.178923 0.201215 0.202034 0.184220 0.179829 0.166595 0.179376 0.165787 0.184227 -0.00000 -0.2141 -0.6409 -1.4152 1.5682 -97.4719 -98.3997 -126.7519 -9.6007 5.7875 4.6558 10.0693 9.1414 -19.2107 -9.6007 5.7875 4.6558 -50.1166 9.7019 -12.7674 -28.3902 -50.8116 -2.2743 -6.2790 2.3100 -7.1411 -28.8583 -6023.0405 -1249.1273 -644.0744 -245.1055 163.1211 -55.5328 27.4248 53.2235 10.6522 -1099.9204 -1260.4460 -325.8392 54.3239 20.5352 -8.0947 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES25 ALCAMI 2024-09-19T00:00:00.000 0 Single Point Fenthion CONF4 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1753.9544595 RMSD=3.697e-09 Dipole=0.0600703,-0.1512191,0.5951518 Quadrupole=7.4154009,4.76883,-12.1842309,8.0087716,3.6518738,-6.6326822 PG=C01 [X(C10H15O3P1S2)] 0 -4.5584279327 0.1642917264 -0.4736612763 0 2.2729573454 -1.0447785698 -1.6406085324 0 2.4344670377 -0.0692348543 0.0348920119 0 1.1948841845 -0.2061283088 1.0709502913 0 3.660674952 -0.4512840881 0.9929391792 0 2.5813520775 1.5223063536 -0.0541771113 0 -2.0735828436 1.1950444381 0.0555262965 0 -0.1493841826 -0.1336131789 0.6702107305 0 -2.8348428789 0.0049879221 -0.0229442079 0 -0.7270275901 1.1024758911 0.4091691948 0 -0.8840199478 -1.3035623751 0.5930024421 0 -2.2322327696 -1.228604775 0.248976607 0 -2.6842004292 2.5425678324 -0.2270484189 0 -5.1694875636 -1.5523709137 -0.4536065818 0 3.9499356896 -1.8304333738 1.348381 0 3.4926174234 2.1631324354 -0.9876829638 0 -0.1206062774 1.9975144007 0.4817955563 0 -0.4114432277 -2.2563842081 0.7973369997 0 -2.7974500964 -2.1486323301 0.1928860889 0 -3.5112245829 2.7578565118 0.4583970948 0 -1.9432582724 3.3366245621 -0.1208171822 0 -3.0881630265 2.591802716 -1.2441229303 0 -6.2240694931 -1.4839822756 -0.7267994105 0 -5.0897293286 -1.9935218325 0.5410472461 0 -4.6530332913 -2.170027606 -1.1897993712 0 4.1865605934 -2.4090038926 0.453584282 0 3.1003471142 -2.2696746371 1.8748922886 0 4.8155822137 -1.7875987475 2.0065701423 0 4.518180178 1.8400393077 -0.7993037371 0 3.3968922246 3.2310241786 -0.8007858464 0 3.2016406166 1.934112572 -2.0141500111